Atomic and molecular adsorption on Ni(111)

Bai, Yunhai; Kirvassilis, Demetrios; Xu, Lang; Mavrikakis, Manos

doi:10.1016/j.susc.2018.08.004

Atomic and molecular adsorption on Ni(111)

Journal Article · Thu Aug 09 00:00:00 EDT 2018 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2018.08.004· OSTI ID:1494812

Bai, Yunhai ^[1]; Kirvassilis, Demetrios ^[2]; ^[2]; Mavrikakis, Manos ^[2]

Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical & Biological Engineering; University of Wisconsin-Madison Department of Chemical & Biological Engineering
Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical & Biological Engineering

Periodic, self-consistent density functional theory (DFT-GGA) calculations are used to study the adsorption properties of atomic species (H, C, N, O, and S), molecular species (CO, HCN, NH₃, N₂, and NO), and molecular fragments (CH, CH₂, CH₃, CN, NH, NH₂, HCO, COH, HNO, NOH, and OH) on Ni(111), at a 1/4 monolayer coverage. For each of these species, we calculate here the binding energies at all possible sites and determine the optimal binding configuration, calculate the vibrational frequencies and deformation energy at the preferred adsorption site, and estimate the diffusion barrier on Ni(111). Good agreement is found when comparing our calculated results with available literature values determined using various experimental or theoretical methods. Based on the calculated binding energies, thermochemistry potential energy surfaces for adsorption and decomposition of NO, CO, NH₃, N₂, and CH₄ are developed, showing that the decomposition of all these molecular species is energetically more favorable than their desorption from Ni(111).

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23) National Science Foundation (NSF) (United States)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; FG02-05ER15731

OSTI ID:: 1494812

Alternate ID(s):: OSTI ID: 1703297

Journal Information:: Surface Science, Journal Name: Surface Science Vol. 679; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (207)

Nickel-Catalyzed Reductive Cyclizations and Couplings Montgomery, John Angewandte Chemie International Edition, Vol. 43, Issue 30 https://doi.org/10.1002/anie.200300634	journal	July 2004
Strain-Induced Formation of Subsurface Species in Transition Metals Greeley, Jeff; Krekelberg, William P.; Mavrikakis, Manos Angewandte Chemie International Edition, Vol. 43, Issue 33 https://doi.org/10.1002/anie.200454062	journal	August 2004
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis Hummelshøj, Jens S.; Abild-Pedersen, Frank; Studt, Felix Angewandte Chemie International Edition, Vol. 51, Issue 1 https://doi.org/10.1002/anie.201107947	journal	December 2011
Catalytic hydrothermal gasification of biomass Elliott, Douglas C. Biofuels, Bioproducts and Biorefining, Vol. 2, Issue 3 https://doi.org/10.1002/bbb.74	journal	January 2008
Identification of Hydroxyl on Ni(111) Shan, Junjun; Kleyn, Aart W.; Juurlink, Ludo B. F. ChemPhysChem, Vol. 10, Issue 1 https://doi.org/10.1002/cphc.200800610	journal	January 2009
On the Kinetics of Co Methanation on Nickel Surfaces Alstrup, I. Journal of Catalysis, Vol. 151, Issue 1 https://doi.org/10.1006/jcat.1995.1023	journal	January 1995
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111) Watwe, R. M.; Bengaard, H. S.; Rostrup-Nielsen, J. R. Journal of Catalysis, Vol. 189, Issue 1 https://doi.org/10.1006/jcat.1999.2699	journal	January 2000
Steam Reforming and Graphite Formation on Ni Catalysts Bengaard, H. S.; Nørskov, J. K.; Sehested, J. Journal of Catalysis, Vol. 209, Issue 2 https://doi.org/10.1006/jcat.2002.3579	journal	July 2002
Universality in Heterogeneous Catalysis Nørskov, J. K.; Bligaard, T.; Logadottir, A. Journal of Catalysis, Vol. 209, Issue 2 https://doi.org/10.1006/jcat.2002.3615	journal	July 2002
Catalytic hydrogenolysis on metals Sinfelt, J. H. Catalysis Letters, Vol. 9, Issue 3-4 https://doi.org/10.1007/BF00773174	journal	January 1991
Ni/NaX: A Bifunctional Efficient Catalyst for Selective Hydrogenolysis of Glycerol Zhao, Jing; Yu, Weiqiang; Chen, Chen Catalysis Letters, Vol. 134, Issue 1-2 https://doi.org/10.1007/s10562-009-0208-4	journal	November 2009
Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming Over a Multi-Faceted Nickel Catalyst Blaylock, D. Wayne; Zhu, Yi-An; Green, William H. Topics in Catalysis, Vol. 54, Issue 13-15 https://doi.org/10.1007/s11244-011-9704-z	journal	August 2011
Atomic and Molecular Adsorption on Re(0001) Hahn, Konstanze; Mavrikakis, Manos Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0162-7	journal	October 2013
Atomic and Molecular Adsorption on Cu(111) Xu, Lang; Lin, Joshua; Bai, Yunhai Topics in Catalysis, Vol. 61, Issue 9-11 https://doi.org/10.1007/s11244-018-0943-0	journal	May 2018
Vibrational characterization of adsorbed NH on the Ni(111) surface Gland, John L.; Fisher, Galen B.; Mitchell, Gary E. Chemical Physics Letters, Vol. 119, Issue 1 https://doi.org/10.1016/0009-2614(85)85426-9	journal	August 1985
Single local site structure for vibrationally distinct adsorption states: NO on Ni(111) Asensio, M. C.; Woodruff, D. P.; Robinson, A. W. Chemical Physics Letters, Vol. 192, Issue 2-3 https://doi.org/10.1016/0009-2614(92)85462-J	journal	May 1992
Breakdown of adsorbate site assignment from vibrational frequencies. NO on Ni(111) re-visited by tensor LEED Mapledoram, L. D.; Wander, A.; King, D. A. Chemical Physics Letters, Vol. 208, Issue 5-6 https://doi.org/10.1016/0009-2614(93)87164-X	journal	June 1993
An automated tensor LEED analysis of the Ni{111}-c(4×2)-2CO structure Mapledoram, L. D.; Bessent, M. P.; Wander, A. Chemical Physics Letters, Vol. 228, Issue 6 https://doi.org/10.1016/0009-2614(94)00985-6	journal	October 1994
Sulfur poisoning of carbon monoxide adsorption on Ni(111) Erley, W. Journal of Catalysis, Vol. 53, Issue 3 https://doi.org/10.1016/0021-9517(78)90101-X	journal	July 1978
The influence of crystallite size on the adsorption of molecular nitrogen on nickel, palladium and platinum van Hardeveld, R.; van Montfoort, A. Surface Science, Vol. 4, Issue 4 https://doi.org/10.1016/0039-6028(66)90016-1	journal	July 1966
Kinetics of the reaction of oxygen with clean nickel single crystal surfaces Holloway, P. H.; Hudson, J. B. Surface Science, Vol. 43, Issue 1 https://doi.org/10.1016/0039-6028(74)90224-6	journal	May 1974
Interaction of NO with a Ni (111) surface Conrad, H.; Ertl, G.; Küppers, J. Surface Science, Vol. 50, Issue 2 https://doi.org/10.1016/0039-6028(75)90026-6	journal	June 1975
Determination of the structure of ordered adsorbed layers by analysis of LEED spectra Marcus, P. M.; Demuth, J. E.; Jepsen, D. W. Surface Science, Vol. 53, Issue 1 https://doi.org/10.1016/0039-6028(75)90150-8	journal	December 1975
Adsorption of CO on clean and oxygen covered Ni(111) surfaces Conrad, H.; Ertl, G.; Küppers, J. Surface Science, Vol. 57, Issue 2 https://doi.org/10.1016/0039-6028(76)90341-1	journal	July 1976
The interaction of acetylene with Ni(111), chemisorbed oxygen on Ni(111), and NiO(111); the formation of CH species on chemically modified Ni(111) surfaces Demuth, J. E. Surface Science, Vol. 69, Issue 2 https://doi.org/10.1016/0039-6028(77)90121-2	journal	December 1977
Identification of CH species on NI(111) by high resolution electron energy loss spectroscopy∗ Demuth, J. E.; Ibach, H. Surface Science, Vol. 78, Issue 1 https://doi.org/10.1016/0039-6028(78)90225-X	journal	November 1978
The adsorption sites of CO on Ni(111) as determined by infrared reflection-absorption spectroscopy Campuzano, Juan Carlos; Greenler, Robert G. Surface Science, Vol. 83, Issue 1 https://doi.org/10.1016/0039-6028(79)90495-3	journal	April 1979
Decomposition of hydrocarbons on flat and stepped Ni(111) surfaces Lehwald, S.; Ibach, H. Surface Science, Vol. 89, Issue 1-3 https://doi.org/10.1016/0039-6028(79)90628-9	journal	January 1979
Adsorption sites and long range order — vibrational spectra for CO on Ni(111) Erley, W.; Wagner, H.; Mach, H. Surface Science, Vol. 80 https://doi.org/10.1016/0039-6028(79)90724-6	journal	February 1979
Chemisorption and reaction of NH3 on Ni(111) Seabury, C. W.; Rhodin, T. N.; Purtell, R. J. Surface Science, Vol. 93, Issue 1 https://doi.org/10.1016/0039-6028(80)90050-3	journal	March 1980
Adsorption of CO on, and S poisoning of, a perfect Ni(111) single crystal and a Ni(111) crystal with small angle boundaries Sargent, Gordon A.; Freeman, Garth B.; Chao, James Lih-Ren Surface Science, Vol. 100, Issue 2 https://doi.org/10.1016/0039-6028(80)90377-5	journal	November 1980
An electron spectroscopic investigation of the adsorption of NO on Ni(111) Breitschafter, M. J.; Umbach, E.; Menzel, D. Surface Science, Vol. 109, Issue 2 https://doi.org/10.1016/0039-6028(81)90502-1	journal	August 1981
The adsorption of no on Ni(111); an esdiad/leed study Netzer, Falko P.; Madey, Theodore E. Surface Science, Vol. 110, Issue 2 https://doi.org/10.1016/0039-6028(81)90636-1	journal	October 1981
Interaction of NH3 with oxygen-predosed Ni(111) Netzer, Falko P.; Madey, Theodore E. Surface Science, Vol. 119, Issue 2-3 https://doi.org/10.1016/0039-6028(82)90308-9	journal	July 1982
Study of adsorption and decomposition of NO on clean and oxygen-covered Ni(111) by metastable quenching spectroscopy Bozso, Ferenc; Arias, Jose; Hanrahan, Ciaran P. Surface Science, Vol. 141, Issue 2-3 https://doi.org/10.1016/0039-6028(84)90151-1	journal	June 1984
A surface penning ionization study of NH3 on Ni(111) Bozso, Ferenc; Arias, Jose M.; Hanrahan, Ciaran P. Surface Science, Vol. 138, Issue 2-3 https://doi.org/10.1016/0039-6028(84)90261-9	journal	March 1984
Dispersion of an empty adsorbate band — The p(2 × 2) oxygen overlayer on Ni(111) Altmann, W.; Desinger, K.; Donath, M. Surface Science, Vol. 151, Issue 2-3 https://doi.org/10.1016/0039-6028(85)90376-0	journal	March 1985
Determination of the geometry of sulphur on nickel surfaces by low-energy ion scattering Fauster, Th.; Dürr, H.; Hartwig, D. Surface Science, Vol. 178, Issue 1-3 https://doi.org/10.1016/0039-6028(86)90341-9	journal	December 1986
Characterization of mixed N2-layers on Ni(111) in the temperature range 20–100 K Breitschafter, M. J.; Umbach, E.; Menzel, D. Surface Science, Vol. 178, Issue 1-3 https://doi.org/10.1016/0039-6028(86)90348-1	journal	December 1986
Scanning tunneling microscopy and (scanning) tunneling spectroscopy on stepped Ni(111)/H Van De Walle, G. F. A.; Van Kempen, H.; Wyder, P. Surface Science, Vol. 181, Issue 1-2 https://doi.org/10.1016/0039-6028(87)90138-5	journal	March 1987
Infrared spectroscopy of NO adsorbed on Ni(111) at 85 K Erley, Wulf Surface Science, Vol. 205, Issue 1-2 https://doi.org/10.1016/0039-6028(88)90158-6	journal	October 1988
IRAS study of the adsorption of CO on Ni(111): Interrelation between various bonding modes of chemisorbed CO Surnev, L.; Xu, Z.; Yates, J. T. Surface Science, Vol. 201, Issue 1-2 https://doi.org/10.1016/0039-6028(88)90593-6	journal	January 1988
The adsorption of CO and O2 on Ni(111) at 8 K Beckerle, J. D.; Yang, Q. Y.; Johnson, A. D. Surface Science, Vol. 195, Issue 1-2 https://doi.org/10.1016/0039-6028(88)90781-9	journal	January 1988
Electronic structure and orientation of NO on Ni(111) studied by arups using synchrotron radiation Steinrück, H. -P.; Schneider, C.; Heimann, P. A. Surface Science, Vol. 208, Issue 1-2 https://doi.org/10.1016/0039-6028(89)90040-X	journal	January 1989
Vibrational lineshapes for NO on Ni(111) Erley, W.; Persson, B. N. J. Surface Science, Vol. 218, Issue 2-3 https://doi.org/10.1016/0039-6028(89)90164-7	journal	August 1989
Interactions of N2 molecules adsorbed on smooth and roughened Ni(111) surfaces Quick, A.; Browne, V. M.; Fox, S. G. Surface Science, Vol. 221, Issue 1-2 https://doi.org/10.1016/0039-6028(89)90565-7	journal	October 1989
A FT-rairs investigation of the nature of the 3-fold bridge-CO species on Ni(111) Chen, J. G.; Erley, W.; Ibach, H. Surface Science, Vol. 223, Issue 1-2 https://doi.org/10.1016/0039-6028(89)90720-6	journal	December 1989
Incorporation of sulphur into the (111) surface of nickel? Warburton, D. R.; Wincott, P. L.; Thornton, G. Surface Science, Vol. 211-212 https://doi.org/10.1016/0039-6028(89)90755-3	journal	April 1989
Oxygen-induced relaxation of Ni(111) Caputi, L. S.; Jiang, S. L.; Tucci, R. Surface Science, Vol. 211-212 https://doi.org/10.1016/0039-6028(89)90761-9	journal	April 1989
A pairs investigation of the interaction between the coadsorbed NO and oxygen on Ni(111): Observation of a substantial NO bond strengthening Chen, J. G.; Erley, W.; Ibach, H. Surface Science, Vol. 224, Issue 1-3 https://doi.org/10.1016/0039-6028(89)90911-4	journal	December 1989
A rairs observation of the local interaction between coadsorbed NO and CO on Ni(111) Chen, J. G.; Erley, W.; Ibach, H. Surface Science, Vol. 227, Issue 1-2 https://doi.org/10.1016/0039-6028(90)90394-N	journal	March 1990
Diffusion of CO on Ni(111) and Ni(115) Lin, T. -S.; Lu, H. -J.; Gomer, R. Surface Science, Vol. 234, Issue 3 https://doi.org/10.1016/0039-6028(90)90558-P	journal	August 1990
A LEED analysis for the Ni(111)−(2 × 2)−O surface structure: Evidence for oxygen-induced relaxations of both vertical and lateral types in the close packed surface layer of nickel Vu Grimsby, D. T.; Wu, Y. K.; Mitchell, K. A. R. Surface Science, Vol. 232, Issue 1-2 https://doi.org/10.1016/0039-6028(90)90586-W	journal	June 1990
Chemisorption of atomic H and CHx fragments on Ni(111) Yang, Hong; Whitten, Jerry L. Surface Science, Vol. 255, Issue 1-2 https://doi.org/10.1016/0039-6028(91)90021-J	journal	September 1991
He-diffraction investigations of the (2 × 2)-phases of oxygen and hydrogen on Ni(111) Gross, G.; Rieder, K. H. Surface Science, Vol. 241, Issue 1-2 https://doi.org/10.1016/0039-6028(91)90208-A	journal	January 1991
LEED structure analysis of p(√3 × √3)R30°-O/Ni(111) Mendez, M. A.; Oed, W.; Fricke, A. Surface Science, Vol. 253, Issue 1-3 https://doi.org/10.1016/0039-6028(91)90583-E	journal	August 1991
A SEXAFS study of the p(2 × 2)-O/Ni(111) system Haase, J.; Hillert, B.; Becker, L. Surface Science, Vol. 262, Issue 1-2 https://doi.org/10.1016/0039-6028(92)90453-D	journal	February 1992
Carbon, nitrogen, and sulfur on Ni(111): formation of complex structures and consequences for molecular decomposition Gardin, Denis E.; Batteas, James D.; Van Hove, Michel A. Surface Science, Vol. 296, Issue 1 https://doi.org/10.1016/0039-6028(93)90138-A	journal	October 1993
The nature of the sulfur induced surface reconstruction on Ni(111) Mullins, D. R.; Huntley, D. R.; Overbury, S. H. Surface Science, Vol. 323, Issue 1-2 https://doi.org/10.1016/0039-6028(94)00714-4	journal	January 1995
Methane activation and dehydrogenation on nickel and cobalt: a computational study Burghgraef, H.; Jansen, A. P. J.; van Santen, R. A. Surface Science, Vol. 324, Issue 2-3 https://doi.org/10.1016/0039-6028(94)00716-0	journal	February 1995
Dynamical LEED analyses of the Pt(111)-p(2× 2)-NO and the Ni(111)-c(4 × 2)-2NO structures: substrate relaxation and unexpected hollow-site adsorption Materer, N.; Barbieri, A.; Gardin, D. Surface Science, Vol. 303, Issue 3 https://doi.org/10.1016/0039-6028(94)90779-X	journal	February 1994
Structure determination of Ni(111)c(4 × 2)-CO and its implications for the interpretation of vibrational spectroscopic data Davila, M. E.; Asensio, M. C.; Woodruff, D. P. Surface Science, Vol. 311, Issue 3 https://doi.org/10.1016/0039-6028(94)91424-9	journal	May 1994
RAIRS observation of photoinduced dissociation of NO on Ni(111) Magkoev, Tamerlan T.; Song, Moon-Bong; Fukutani, Katsuyuki Surface Science, Vol. 330, Issue 2 https://doi.org/10.1016/0039-6028(95)00430-0	journal	June 1995
Holography of clean and sulphur-covered Ni(111) using multiple wave number photoelectron diffraction patterns Zharnikov, M.; Weinelt, M.; Zebisch, P. Surface Science, Vol. 334, Issue 1-3 https://doi.org/10.1016/0039-6028(95)00465-3	journal	July 1995
Adsorbate-induced surface stress and surface reconstruction: oxygen, sulfur and carbon on Ni(111) Grossmann, A.; Erley, W.; Ibach, H. Surface Science, Vol. 337, Issue 3 https://doi.org/10.1016/0039-6028(95)00615-X	journal	September 1995
An STM study of carbon-induced structures on Ni(111): evidence for a carbidic-phase clock reconstruction Klink, C.; Stensgaard, I.; Besenbacher, F. Surface Science, Vol. 342, Issue 1-3 https://doi.org/10.1016/0039-6028(95)00697-4	journal	November 1995
Interaction of ultraviolet photons with Magkoev, Tamerlan T.; Song, Moon-Bong; Fukutani, Katsuyuki Surface Science, Vol. 363, Issue 1-3 https://doi.org/10.1016/0039-6028(96)00149-5	journal	August 1996
The structure of sulphur adsorption phases on Ni(111) studied by X-ray standing wavefield absorption Lüdecke, J.; Ettema, A. R. H. F.; Driver, S. M. Surface Science, Vol. 366, Issue 2 https://doi.org/10.1016/0039-6028(96)00822-9	journal	October 1996
Scanning tunneling microscopy of carbon- and sulfur-induced modifications of Ni(111) and Ni(110) surfaces Bäcker, R.; Hörz, G. Vacuum, Vol. 46, Issue 8-10 https://doi.org/10.1016/0042-207X(95)00115-8	journal	August 1995
Oxygen chemisorption on metal surfaces: General trends for Cu, Ni and Ag Besenbacher, Flemming; Nørskov, Jens K. Progress in Surface Science, Vol. 44, Issue 1 https://doi.org/10.1016/0079-6816(93)90006-H	journal	September 1993
Nature of nitrogen adsorbed on transition metal surfaces as revealed by electron spectroscopy and cognate techniques Rao, C. N. R.; Ranga Rao, G. Surface Science Reports, Vol. 13, Issue 7 https://doi.org/10.1016/0167-5729(91)90014-O	journal	January 1991
Adsorption of nitrogen on clean and modified single-crystal Ni surfaces Rao, G. Ranga; Rao, C. N. R. Applied Surface Science, Vol. 45, Issue 1 https://doi.org/10.1016/0169-4332(90)90021-Q	journal	August 1990
A vibrational study of ammonia chemisorbed on Ni(110) and Ni(111): whither goest the metal-nitrogen stretching mode on FCC (111) surfaces? Fisher, Galen B.; Mitchell, Gary E. Journal of Electron Spectroscopy and Related Phenomena, Vol. 29, Issue 1 https://doi.org/10.1016/0368-2048(83)80070-X	journal	January 1983
HREELS investigation of the coadsorption of CO and NO on Ni(111) at room temperature Caputi, L. S.; Chiarello, G.; Molinaro, S. Journal of Electron Spectroscopy and Related Phenomena, Vol. 64-65 https://doi.org/10.1016/0368-2048(93)80072-T	journal	December 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Localisation of adsorbate-induced demagnetisation: CO chemisorbed on Ni{110} Ge, Q.; Jenkins, S. J.; King, D. A. Chemical Physics Letters, Vol. 327, Issue 3-4 https://doi.org/10.1016/S0009-2614(00)00850-2	journal	September 2000
Novel catalysts for advanced hydroprocessing: transition metal phosphides Oyama, S. Ted Journal of Catalysis, Vol. 216, Issue 1-2, p. 343-352 https://doi.org/10.1016/S0021-9517(02)00069-6	journal	May 2003
First-principles study of the adsorption of atomic H on Ni (111), (100) and (110) Kresse, G.; Hafner, J. Surface Science, Vol. 459, Issue 3 https://doi.org/10.1016/S0039-6028(00)00457-X	journal	July 2000
Density-functional study of the adsorption of benzene on the (111), (100) and (110) surfaces of nickel Mittendorfer, F.; Hafner, J. Surface Science, Vol. 472, Issue 1-2 https://doi.org/10.1016/S0039-6028(00)00929-8	journal	January 2001
CO adsorption on Ni––a density functional theory study Eichler, Andreas Surface Science, Vol. 526, Issue 3 https://doi.org/10.1016/S0039-6028(02)02682-1	journal	March 2003
First-principles theory and microcalorimetry of CO adsorption on the { 211 } surfaces of Pt and Ni Karmazyn, A. D.; Fiorin, V.; Jenkins, S. J. Surface Science, Vol. 538, Issue 3 https://doi.org/10.1016/S0039-6028(03)00726-X	journal	July 2003
A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior Greeley, Jeff; Mavrikakis, Manos Surface Science, Vol. 540, Issue 2-3 https://doi.org/10.1016/S0039-6028(03)00790-8	journal	August 2003
Interaction between NH3 and Co on the Ni(111) and (110) surfaces: A study by ESDIAD Dresser, Miles J.; Lanzillotto, Ann-Marie; Alvey, Mark D. Surface Science, Vol. 191, Issue 1-2 https://doi.org/10.1016/S0039-6028(87)81044-0	journal	January 1987
Low-coverage sulfur induced reconstruction of Ni(111) Maurice, V.; Kitakatsu, N.; Siegers, M. Surface Science, Vol. 373, Issue 2-3 https://doi.org/10.1016/S0039-6028(96)01182-X	journal	March 1997
The structure of NO on Ni(111) at low coverage Lindsay, R.; Theobald, A.; Gießel, T. Surface Science, Vol. 405, Issue 2-3 https://doi.org/10.1016/S0039-6028(98)00172-1	journal	May 1998
Determination of adsorption sites of pure and coadsorbed CO on Ni(111) by high resolution X-ray photoelectron spectroscopy Held, G.; Schuler, J.; Sklarek, W. Surface Science, Vol. 398, Issue 1-2 https://doi.org/10.1016/S0039-6028(98)80020-4	journal	February 1998
Methyl chemisorption on Ni(111) and C H M multicentre bonding: a density functional theory study Michaelides, A.; Hu, P. Surface Science, Vol. 437, Issue 3 https://doi.org/10.1016/S0039-6028(99)00700-1	journal	September 1999
Advances in solid oxide fuel cell technology Singhal, S. Solid State Ionics, Vol. 135, Issue 1-4 https://doi.org/10.1016/S0167-2738(00)00452-5	journal	November 2000
Review of literature on catalysts for biomass gasification Sutton, David; Kelleher, Brian; Ross, Julian R. H. Fuel Processing Technology, Vol. 73, Issue 3 https://doi.org/10.1016/S0378-3820(01)00208-9	journal	November 2001
The surface chemistry of the CN group: geometry and bonding Kordesch, M. E.; Lindner, Th.; Somers, J. Spectrochimica Acta Part A: Molecular Spectroscopy, Vol. 43, Issue 12 https://doi.org/10.1016/S0584-8539(87)80048-X	journal	January 1987
An overview of new approaches to deep desulfurization for ultra-clean gasoline, diesel fuel and jet fuel Song, Chunshan Catalysis Today, Vol. 86, Issue 1-4 https://doi.org/10.1016/S0920-5861(03)00412-7	journal	November 2003
Phase diagram of the Ni–H system at high hydrogen pressures Shizuku, Y.; Yamamoto, S.; Fukai, Y. Journal of Alloys and Compounds, Vol. 336, Issue 1-2 https://doi.org/10.1016/S0925-8388(01)01861-8	journal	April 2002
Ab initio embedding studies of chemisorption on metal surfaces — interaction of small CN containing molecules with Ni(111) Yang, Hong Journal of Molecular Catalysis A: Chemical, Vol. 119, Issue 1-3 https://doi.org/10.1016/S1381-1169(96)00506-7	journal	May 1997
Theoretical study of CO and Pb adsorption on the Ni(111) and Ni3Al(111) surfaces Kośmider, K. Applied Surface Science, Vol. 256, Issue 15 https://doi.org/10.1016/j.apsusc.2010.01.108	journal	May 2010
A density functional study of atomic oxygen and water molecule adsorption on Ni(111) and chromium-substituted Ni(111) surfaces Das, Nishith Kumar; Shoji, Tetsuo Applied Surface Science, Vol. 258, Issue 1 https://doi.org/10.1016/j.apsusc.2011.08.107	journal	October 2011
First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(111) surface Liu, Shixue; Ishimoto, Takayoshi; Koyama, Michihisa Applied Surface Science, Vol. 333 https://doi.org/10.1016/j.apsusc.2015.01.238	journal	April 2015
Four challenges for nickel steam-reforming catalysts Sehested, Jens Catalysis Today, Vol. 111, Issue 1-2 https://doi.org/10.1016/j.cattod.2005.10.002	journal	January 2006
Transition metal phosphide hydroprocessing catalysts: A review Oyama, S. Ted; Gott, Travis; Zhao, Haiyan Catalysis Today, Vol. 143, Issue 1-2, p. 94-107 https://doi.org/10.1016/j.cattod.2008.09.019	journal	May 2009
Catalysis for conversion of biomass to fuels via pyrolysis and gasification: A review Bulushev, Dmitri A.; Ross, Julian R. H. Catalysis Today, Vol. 171, Issue 1 https://doi.org/10.1016/j.cattod.2011.02.005	journal	August 2011
HREEL study of rect-N structure on Ni(111) surface Papagno, M.; Pacilé, D.; Giallombardo, C. Journal of Electron Spectroscopy and Related Phenomena, Vol. 148, Issue 3 https://doi.org/10.1016/j.elspec.2005.05.004	journal	September 2005
The phase diagram of the NiH system revisited Fukai, Y.; Yamatomo, S.; Harada, S. Journal of Alloys and Compounds, Vol. 372, Issue 1-2 https://doi.org/10.1016/j.jallcom.2003.09.134	journal	June 2004
Reaction network of steam reforming of ethanol over Ni-based catalysts Fatsikostas, A. Journal of Catalysis, Vol. 225, Issue 2 https://doi.org/10.1016/j.jcat.2004.04.034	journal	July 2004
A density functional theory study of HCN hydrogenation to methylamine on Ni(111) Oliva, C.; Vandenberg, C.; Niemantsverdriet, J. Journal of Catalysis, Vol. 245, Issue 2 https://doi.org/10.1016/j.jcat.2006.11.001	journal	January 2007
Structure sensitivity of the methanation reaction: H2-induced CO dissociation on nickel surfaces Andersson, M. P.; Abild-Pedersen, F.; Remediakis, I. N. Journal of Catalysis, Vol. 255, Issue 1 https://doi.org/10.1016/j.jcat.2007.12.016	journal	April 2008
First principles calculations and experimental insight into methane steam reforming over transition metal catalysts Jones, G.; Jakobsen, J.; Shim, S. Journal of Catalysis, Vol. 259, Issue 1 https://doi.org/10.1016/j.jcat.2008.08.003	journal	October 2008
CO activation pathways and the mechanism of Fischer–Tropsch synthesis Ojeda, Manuel; Nabar, Rahul; Nilekar, Anand U. Journal of Catalysis, Vol. 272, Issue 2 https://doi.org/10.1016/j.jcat.2010.04.012	journal	June 2010
Catalytic NO activation and NO–H 2 reaction pathways Hibbitts, David D.; Jiménez, Romel; Yoshimura, Masayuki Journal of Catalysis, Vol. 319 https://doi.org/10.1016/j.jcat.2014.07.012	journal	November 2014
NO dissociation and reduction by H 2 on Pd(1 1 1): A first-principles study Huai, Li-yuan; He, Chao-zheng; Wang, Hui Journal of Catalysis, Vol. 322 https://doi.org/10.1016/j.jcat.2014.11.011	journal	February 2015
Ammonia decomposition on Fe(110), Co(111) and Ni(111) surfaces: A density functional theory study Duan, Xuezhi; Ji, Jian; Qian, Gang Journal of Molecular Catalysis A: Chemical, Vol. 357 https://doi.org/10.1016/j.molcata.2012.01.023	journal	May 2012
The surface geometries of the medium and high coverage carbon monoxide structures c(2×4)–(2CO) and R19°–(4CO) on Ni{111} Braun, W.; Steinrück, H. -P.; Held, G. Surface Science, Vol. 575, Issue 3 https://doi.org/10.1016/j.susc.2004.11.034	journal	February 2005
Atomic and molecular adsorption on Pt(111) Ford, Denise C.; Xu, Ye; Mavrikakis, Manos Surface Science, Vol. 587, Issue 3 https://doi.org/10.1016/j.susc.2005.04.028	journal	August 2005
Density functional theory investigation of CN on Cu(111), Ni(111) and Ni(100) Harrison, M. J.; Woodruff, D. P.; Robinson, J. Surface Science, Vol. 600, Issue 2 https://doi.org/10.1016/j.susc.2005.10.046	journal	January 2006
Density functional theory study of hydrogen sulfide dissociation on bi-metallic Ni–Mo catalysts Albenze, Erik J.; Shamsi, Abolghasem Surface Science, Vol. 600, Issue 16 https://doi.org/10.1016/j.susc.2006.06.006	journal	August 2006
CH4 dissociation on Ni surfaces: Density functional theory study Wang, Sheng-Guang; Cao, Dong-Bo; Li, Yong-Wang Surface Science, Vol. 600, Issue 16 https://doi.org/10.1016/j.susc.2006.06.008	journal	August 2006
First-principles study of C chemisorption and diffusion on the surface and in the subsurfaces of Ni(111) during the growth of carbon nanofibers Zhu, Yi-An; Dai, Ying-Chun; Chen, De Surface Science, Vol. 601, Issue 5 https://doi.org/10.1016/j.susc.2006.12.063	journal	March 2007
Ammonia on Ni(111) surface studied by first principles: Bonding, multilayers structure and comparison with experimental IR and XPS data Diawara, Boubakar; Joubert, Laurent; Costa, Dominique Surface Science, Vol. 603, Issue 20 https://doi.org/10.1016/j.susc.2009.08.001	journal	October 2009
Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study Ferrin, Peter; Kandoi, Shampa; Nilekar, Anand Udaykumar Surface Science, Vol. 606, Issue 7-8 https://doi.org/10.1016/j.susc.2011.12.017	journal	April 2012
CO2 hydrogenation to formic acid on Ni(110) Peng, Guowen; Sibener, S. J.; Schatz, George C. Surface Science, Vol. 606, Issue 13-14 https://doi.org/10.1016/j.susc.2012.02.027	journal	July 2012
Atomic and molecular adsorption on Pd(111) Herron, Jeffrey A.; Tonelli, Scott; Mavrikakis, Manos Surface Science, Vol. 606, Issue 21-22 https://doi.org/10.1016/j.susc.2012.07.003	journal	November 2012
Low temperature adsorption and site-conversion process of CO on the Ni(111) surface Beniya, Atsushi; Isomura, Noritake; Hirata, Hirohito Surface Science, Vol. 606, Issue 23-24 https://doi.org/10.1016/j.susc.2012.07.026	journal	December 2012
Atomic and molecular adsorption on Ru(0001) Herron, Jeffrey A.; Tonelli, Scott; Mavrikakis, Manos Surface Science, Vol. 614 https://doi.org/10.1016/j.susc.2013.04.002	journal	August 2013
Atomic and molecular adsorption on Au(111) Santiago-Rodríguez, Yohaselly; Herron, Jeffrey A.; Curet-Arana, María C. Surface Science, Vol. 627 https://doi.org/10.1016/j.susc.2014.04.012	journal	September 2014
Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys Celik, Fuat E.; Mavrikakis, Manos Surface Science, Vol. 640 https://doi.org/10.1016/j.susc.2015.01.001	journal	October 2015
Atomic and molecular adsorption on Fe(110) Xu, Lang; Kirvassilis, Demetrios; Bai, Yunhai Surface Science, Vol. 667 https://doi.org/10.1016/j.susc.2017.09.002	journal	January 2018
Mechanistic Study of Nitric Oxide Reduction by Hydrogen on Pt(100) (I): A DFT Analysis of the Reaction Network Bai, Yunhai; Mavrikakis, Manos The Journal of Physical Chemistry B, Vol. 122, Issue 2 https://doi.org/10.1021/acs.jpcb.7b01115	journal	May 2017
Energetics of Adsorbed Methyl and Methyl Iodide on Ni(111) by Calorimetry: Comparison to Pt(111) and Implications for Catalysis Carey, Spencer J.; Zhao, Wei; Frehner, Amilla ACS Catalysis, Vol. 7, Issue 2 https://doi.org/10.1021/acscatal.6b02457	journal	January 2017
Adsorbed Hydroxyl and Water on Ni(111): Heats of Formation by Calorimetry Zhao, Wei; Carey, Spencer J.; Mao, Zhongtian ACS Catalysis, Vol. 8, Issue 2 https://doi.org/10.1021/acscatal.7b04041	journal	January 2018
The Unique Chemistry of Hydrogen beneath the Surface: Catalytic Hydrogenation of Hydrocarbons Ceyer, S. T. Accounts of Chemical Research, Vol. 34, Issue 9 https://doi.org/10.1021/ar970030f	journal	September 2001
Materials for Solid Oxide Fuel Cells ^† Jacobson, Allan J. Chemistry of Materials, Vol. 22, Issue 3 https://doi.org/10.1021/cm902640j	journal	February 2010
Progress in Solid Oxide Fuel Cells with Nickel-Based Anodes Operating on Methane and Related Fuels Wang, Wei; Su, Chao; Wu, Yuzhou Chemical Reviews, Vol. 113, Issue 10 https://doi.org/10.1021/cr300491e	journal	July 2013
Mechanism of Methanol Synthesis on Cu through CO ₂ and CO Hydrogenation Grabow, L. C.; Mavrikakis, M. ACS Catalysis, Vol. 1, Issue 4 https://doi.org/10.1021/cs200055d	journal	February 2011
Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111) Farberow, Carrie A.; Dumesic, James A.; Mavrikakis, Manos ACS Catalysis, Vol. 4, Issue 10 https://doi.org/10.1021/cs500668k	journal	September 2014
Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol: A Review Haryanto, Agus; Fernando, Sandun; Murali, Naveen Energy & Fuels, Vol. 19, Issue 5 https://doi.org/10.1021/ef0500538	journal	September 2005
Scanning kinetic spectroscopy and temperature-programmed desorption studies of the adsorption and decomposition of hydrogen cyanide on the nickel(111) surface Hagans, P. L.; Chorkendorff, I.; Yates, J. T. The Journal of Physical Chemistry, Vol. 92, Issue 2 https://doi.org/10.1021/j100313a045	journal	January 1988
Adsorption of ammonia on nickel(111) Chattopadhyay, Asoke.; Yang, Hong.; Whitten, Jerry L. The Journal of Physical Chemistry, Vol. 94, Issue 16 https://doi.org/10.1021/j100379a042	journal	August 1990
Ethylene Hydrogenation on Ni(111) by Bulk Hydrogen Daley, S. P.; Utz, A. L.; Trautman, T. R. Journal of the American Chemical Society, Vol. 116, Issue 13 https://doi.org/10.1021/ja00092a074	journal	June 1994
Direct SIMS observation of methylidyne, methylene, and methyl intermediates on a nickel(III) methanation catalyst Kaminsky, Mark P.; Winograd, Nicholas.; Geoffroy, Gregory L. Journal of the American Chemical Society, Vol. 108, Issue 6 https://doi.org/10.1021/ja00266a042	journal	March 1986
A Heterogeneous Nickel Catalyst for the Hydrogenolysis of Aryl Ethers without Arene Hydrogenation Sergeev, Alexey G.; Webb, Jonathan D.; Hartwig, John F. Journal of the American Chemical Society, Vol. 134, Issue 50, p. 20226-20229 https://doi.org/10.1021/ja3085912	journal	December 2012
Distinctive Reactivities of Surface-Bound H and Bulk H for the Catalytic Hydrogenation of Acetylene Haug, K. L.; Bürgi, T.; Trautman, T. R. Journal of the American Chemical Society, Vol. 120, Issue 34 https://doi.org/10.1021/ja9819615	journal	August 1998
Atomic and Molecular Adsorption on Ir(111) Krekelberg, William P.; Greeley, Jeff; Mavrikakis, Manos The Journal of Physical Chemistry B, Vol. 108, Issue 3 https://doi.org/10.1021/jp035786c	journal	January 2004
Methanation of CO over Nickel: Mechanism and Kinetics at High H ₂ /CO Ratios ^† Sehested, Jens; Dahl, Søren; Jacobsen, Joachim The Journal of Physical Chemistry B, Vol. 109, Issue 6 https://doi.org/10.1021/jp040239s	journal	February 2005
Computational Study of the Adsorption Energetics and Vibrational Wavenumbers of NH ₃ Adsorbed on the Ni(111) Surface Kurten, Theo; Biczysko, Małgorzata; Rajamäki, Timo The Journal of Physical Chemistry B, Vol. 109, Issue 18 https://doi.org/10.1021/jp044326w	journal	May 2005
Formation of Carbon Species on Ni(111): Structure and Stability Wang, Sheng-Guang; Liao, Xiao-Yuan; Cao, Dong-Bo The Journal of Physical Chemistry C, Vol. 111, Issue 29 https://doi.org/10.1021/jp070608v	journal	July 2007
Studying Reduction in Solid Oxide Fuel Cell Activity with Density Functional Theory− Effects of Hydrogen Sulfide Adsorption on Nickel Anode Surface Galea, Natasha M.; Kadantsev, Eugene S.; Ziegler, Tom The Journal of Physical Chemistry C, Vol. 111, Issue 39 https://doi.org/10.1021/jp072450k	journal	October 2007
On the Mechanism of Low-Temperature CO Oxidation on Ni(111) and NiO(111) Surfaces Peng, Guowen; Merte, Lindsay R.; Knudsen, Jan The Journal of Physical Chemistry C, Vol. 114, Issue 49 https://doi.org/10.1021/jp108475e	journal	November 2010
Computational Studies of Experimentally Observed Structures of Sulfur on Metal Surfaces Alfonso, Dominic R. The Journal of Physical Chemistry C, Vol. 115, Issue 34 https://doi.org/10.1021/jp2048426	journal	August 2011
CO ₂ Hydrogenation to Formic Acid on Ni(111) Peng, Guowen; Sibener, S. J.; Schatz, George C. The Journal of Physical Chemistry C, Vol. 116, Issue 4 https://doi.org/10.1021/jp210408x	journal	January 2012
The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study Fajín, José L. C.; Cordeiro, M. Natália D. S.; Gomes, José R. B. The Journal of Physical Chemistry C, Vol. 113, Issue 20 https://doi.org/10.1021/jp901266g	journal	May 2009
Variationally Calculated Vibrational Energy Levels of Ammonia Adsorbed on a Ni(111) Surface Sälli, Elina; Hänninen, Vesa; Halonen, Lauri The Journal of Physical Chemistry C, Vol. 114, Issue 10 https://doi.org/10.1021/jp9105663	journal	March 2010
A Priori Catalytic Activity Correlations: The Difficult Case of Hydrogen Production from Ammonia Ganley, J. C.; Thomas, F. S.; Seebauer, E. G. Catalysis Letters, Vol. 96, Issue 3/4 https://doi.org/10.1023/B:CATL.0000030108.50691.d4	journal	July 2004
Interpretation of a Complex Low Energy Electron Diffraction Pattern: Carbonaceous and Sulphur-containing Structures on Ni(111) Mccarroll, J. J.; Edmonds, T.; Pitkethly, R. C. Nature, Vol. 223, Issue 5212 https://doi.org/10.1038/2231260a0	journal	September 1969
Recent advances in homogeneous nickel catalysis Tasker, Sarah Z.; Standley, Eric A.; Jamison, Timothy F. Nature, Vol. 509, Issue 7500 https://doi.org/10.1038/nature13274	journal	May 2014
The interaction of NOx on Ni(111) surface investigated with quantum-chemical calculations Wu, Shiuan-Yau; Ho, Jia-Jen Physical Chemistry Chemical Physics, Vol. 12, Issue 41 https://doi.org/10.1039/c004291a	journal	January 2010
Recent advances in catalytic hydrogenation of carbon dioxide Wang, Wei; Wang, Shengping; Ma, Xinbin Chemical Society Reviews, Vol. 40, Issue 7 https://doi.org/10.1039/c1cs15008a	journal	January 2011
A thermodynamic analysis of methanation reactions of carbon oxides for the production of synthetic natural gas Gao, Jiajian; Wang, Yingli; Ping, Yuan RSC Advances, Vol. 2, Issue 6 https://doi.org/10.1039/c2ra00632d	journal	January 2012
A new mechanism for absorption: collision-induced absorption Maynard, Kevin J.; Johnson, Andrew D.; Daley, Sean P. Faraday Discussions of the Chemical Society, Vol. 91 https://doi.org/10.1039/dc9919100437	journal	January 1991
Local electron distribution of N2 adsorbed on a Ni(111) surface probed by metastable impact electron spectroscopy Masuda, Shigeru; Suzuki, Ryochi; Aoki, Masaru The Journal of Chemical Physics, Vol. 113, Issue 9 https://doi.org/10.1063/1.1287717	journal	September 2000
Symmetry and site selectivity in molecular chemisorption: Benzene on Ni{111} Yamagishi, S.; Jenkins, S. J.; King, D. A. The Journal of Chemical Physics, Vol. 114, Issue 13 https://doi.org/10.1063/1.1353856	journal	April 2001
Atomic and molecular adsorption on Rh(111) Mavrikakis, M.; Rempel, J.; Greeley, J. The Journal of Chemical Physics, Vol. 117, Issue 14 https://doi.org/10.1063/1.1507104	journal	October 2002
Chemisorption of Hydrogen on the (111) Plane of Nickel Lapujoulade, J.; Neil, K. S. The Journal of Chemical Physics, Vol. 57, Issue 8 https://doi.org/10.1063/1.1678790	journal	October 1972
Adsorption of hydrogen on nickel single crystal surfaces Christmann, K.; Schober, O.; Ertl, G. The Journal of Chemical Physics, Vol. 60, Issue 11 https://doi.org/10.1063/1.1680935	journal	June 1974
Adsorption of CO on a Ni(111) surface Christmann, K.; Schober, O.; Ertl, G. The Journal of Chemical Physics, Vol. 60, Issue 12 https://doi.org/10.1063/1.1680972	journal	June 1974
First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces Li, Tao; Bhatia, Bhawna; Sholl, David S. The Journal of Chemical Physics, Vol. 121, Issue 20 https://doi.org/10.1063/1.1808424	journal	November 2004
Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfaces Bhatia, Bhawna; Sholl, David S. The Journal of Chemical Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.1902943	journal	May 2005
First-principles study of some factors controlling the rate of ammonia decomposition on Ni and Pd surfaces Stolbov, Sergey; Rahman, Talat S. The Journal of Chemical Physics, Vol. 123, Issue 20 https://doi.org/10.1063/1.2121467	journal	November 2005
Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations Pozzo, Monica; Carlini, Gianluigi; Rosei, Renzo The Journal of Chemical Physics, Vol. 126, Issue 16 https://doi.org/10.1063/1.2717172	journal	April 2007
Chemisorption geometry of hydrogen on Ni(111): Order and disorder Christmann, K.; Behm, R. J.; Ertl, G. The Journal of Chemical Physics, Vol. 70, Issue 9 https://doi.org/10.1063/1.438041	journal	May 1979
Angular distributions of H ₂ thermal desorption: Coverage dependence on Ni(111) Russell, J. N.; Chorkendorff, I.; Lanzillotto, A. ‐M. The Journal of Chemical Physics, Vol. 85, Issue 10 https://doi.org/10.1063/1.451485	journal	November 1986
Dynamics of the activated dissociative chemisorption of CH ₄ and implication for the pressure gap in catalysis: A molecular beam–high resolution electron energy loss study Lee, M. B.; Yang, Q. Y.; Ceyer, S. T. The Journal of Chemical Physics, Vol. 87, Issue 5 https://doi.org/10.1063/1.453060	journal	September 1987
Extraction of kinetic parameters in temperature programmed desorption: A comparison of methods Miller, J. B.; Siddiqui, H. R.; Gates, S. M. The Journal of Chemical Physics, Vol. 87, Issue 11 https://doi.org/10.1063/1.453409	journal	December 1987
N ₂ chemisorption on Ni(111). An infrared investigation under steady‐state conditions Yoshinobu, Jun; Zenobi, Renato; Xu, Jiazhan The Journal of Chemical Physics, Vol. 95, Issue 12 https://doi.org/10.1063/1.461167	journal	December 1991
Layer interactions between dissimilar adsorbates. NH ₃ layers on chemisorbed CO on Ni(111): A reflection infrared study Xu, Zhi; Hanley, Luke; Yates, John T. The Journal of Chemical Physics, Vol. 96, Issue 2 https://doi.org/10.1063/1.462146	journal	January 1992
Dissociative adsorption of H ₂ on Ni(111) Yang, Hong; Whitten, Jerry L. The Journal of Chemical Physics, Vol. 98, Issue 6 https://doi.org/10.1063/1.464958	journal	March 1993
The structure and chemistry of CH ₃ and CH radicals adsorbed on Ni(111) Yang, Q. Y.; Maynard, K. J.; Johnson, A. D. The Journal of Chemical Physics, Vol. 102, Issue 19 https://doi.org/10.1063/1.469026	journal	May 1995
Ab initio studies of CN adsorbed on Ni(111) Yang, Hong; Caves, Thomas C.; Whitten, Jerry L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470132	journal	November 1995
Oxygen chemisorption and oxide film growth on Ni{100}, {110}, and {111}: Sticking probabilities and microcalorimetric adsorption heats Stuckless, J. T.; Wartnaby, C. E.; Al-Sarraf, N. The Journal of Chemical Physics, Vol. 106, Issue 5 https://doi.org/10.1063/1.473308	journal	February 1997
Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivity Seenivasan, H.; Tiwari, Ashwani K. The Journal of Chemical Physics, Vol. 139, Issue 17 https://doi.org/10.1063/1.4827641	journal	November 2013
Oxygen on Ni(111): A multiple-scattering analysis of the near-edge x-ray-absorption fine structure Pedio, M.; Becker, L.; Hillert, B. Physical Review B, Vol. 41, Issue 11 https://doi.org/10.1103/PhysRevB.41.7462	journal	April 1990
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Oxygen-nickel bond length in Ni(111)- p (2×2)O determined by electron-energy-loss fine-structure spectroscopy Caputi, L. S.; Jiang, S. L.; Amoddeo, A. Physical Review B, Vol. 41, Issue 12 https://doi.org/10.1103/PhysRevB.41.8513	journal	April 1990
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Threefold-coordinated hollow adsorption site for c (4×2)-NO/Ni(111): A surface-extended x-ray-absorption fine-structure study Aminpirooz, S.; Schmalz, A.; Becker, L. Physical Review B, Vol. 45, Issue 11 https://doi.org/10.1103/PhysRevB.45.6337	journal	March 1992
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Neugebauer, Jörg; Scheffler, Matthias Physical Review B, Vol. 46, Issue 24 https://doi.org/10.1103/PhysRevB.46.16067	journal	December 1992
Structural determination of a molecular adsorbate by photoelectron diffraction: Ammonia on Ni{111} Schindler, K. -M.; Fritzsche, V.; Asensio, M. C. Physical Review B, Vol. 46, Issue 8 https://doi.org/10.1103/PhysRevB.46.4836	journal	August 1992
Hydrogen-induced restructuring of close-packed metal surfaces: H/Ni(111) and H/Fe(110) Hammer, L.; Landskron, H.; Nichtl-Pecher, W. Physical Review B, Vol. 47, Issue 23 https://doi.org/10.1103/PhysRevB.47.15969	journal	June 1993
Threefold-coordinated hollow adsorption site for Ni(111)- c (4×2)-CO: A surface-extended x-ray-absorption fine-structure study Becker, L.; Aminpirooz, S.; Hillert, B. Physical Review B, Vol. 47, Issue 15 https://doi.org/10.1103/PhysRevB.47.9710	journal	April 1993
Hollow-site molecular adsorption for NO on Pt(111) and Ni(111): Invalidating vibrational site assignment rules Materer, N.; Barbieri, A.; Gardin, D. Physical Review B, Vol. 48, Issue 4 https://doi.org/10.1103/PhysRevB.48.2859	journal	July 1993
Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations White, J. A.; Bird, D. M. Physical Review B, Vol. 50, Issue 7 https://doi.org/10.1103/PhysRevB.50.4954	journal	August 1994
Dipole correction for surface supercell calculations Bengtsson, Lennart Physical Review B, Vol. 59, Issue 19 https://doi.org/10.1103/PhysRevB.59.12301	journal	May 1999
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
XPS/HREELS study of NiO films grown on Ni(111) Tyuliev, G. T.; Kostov, K. L. Physical Review B, Vol. 60, Issue 4 https://doi.org/10.1103/PhysRevB.60.2900	journal	July 1999
Overtones of H vibrations at Ni(111): Formation of delocalized states Okuyama, H.; Ueda, T.; Aruga, T. Physical Review B, Vol. 63, Issue 23 https://doi.org/10.1103/PhysRevB.63.233403	journal	May 2001
Covalent origin of adsorbate-induced demagnetization at ferromagnetic surfaces Jenkins, S. J.; Ge, Q.; King, D. A. Physical Review B, Vol. 64, Issue 1 https://doi.org/10.1103/PhysRevB.64.012413	journal	June 2001
Special Points in the Brillouin Zone Chadi, D. J.; Cohen, Marvin L. Physical Review B, Vol. 8, Issue 12 https://doi.org/10.1103/PhysRevB.8.5747	journal	December 1973
Crystallographic Dependence of Chemisorption Bonding for Sulfur on (001), (110), and (111) Nickel Demuth, J. E.; Jepsen, D. W.; Marcus, P. M. Physical Review Letters, Vol. 32, Issue 21 https://doi.org/10.1103/PhysRevLett.32.1182	journal	May 1974
Observation of Surface Phonons on Ni(111) by Electron Energy-Loss Spectroscopy Ibach, H.; Bruchmann, D. Physical Review Letters, Vol. 44, Issue 1 https://doi.org/10.1103/PhysRevLett.44.36	journal	January 1980
Relaxation of Ni(111) Surface by Oxygen Adsorption Narusawa, T.; Gibson, W. M.; Törnqvist, E. Physical Review Letters, Vol. 47, Issue 6 https://doi.org/10.1103/PhysRevLett.47.417	journal	August 1981
Hydrogen embedded in Ni: Production by incident atomic hydrogen and detection by high-resolution electron energy loss Johnson, A. D.; Maynard, K. J.; Daley, S. P. Physical Review Letters, Vol. 67, Issue 7 https://doi.org/10.1103/PhysRevLett.67.927	journal	August 1991
Observation of a missing-row structure on an fcc (111) surface: The (5 √3 ×2)S phase on Ni(111) studied by scanning tunneling microscopy Ruan, L.; Stensgaard, I.; Besenbacher, F. Physical Review Letters, Vol. 71, Issue 18 https://doi.org/10.1103/PhysRevLett.71.2963	journal	November 1993
Diffusion of Hydrogen on Ni(111) over a Wide Range of Temperature: Exploring Quantum Diffusion on Metals Cao, G. X.; Nabighian, E.; Zhu, X. D. Physical Review Letters, Vol. 79, Issue 19 https://doi.org/10.1103/PhysRevLett.79.3696	journal	November 1997
Surface Structures Formed during the Interaction of Sulphur Compounds with the (111) Face of Nickel Edmonds, T.; McCarroll, J. J.; Pitkethly, R. C. Journal of Vacuum Science and Technology, Vol. 8, Issue 1 https://doi.org/10.1116/1.1316358	journal	January 1971
The structure of NH ₃ on Ni(111) Madey, T. E.; Houston, J. E.; Seabury, C. W. Journal of Vacuum Science and Technology, Vol. 18, Issue 2 https://doi.org/10.1116/1.570769	journal	March 1981
Local site identification for NO on Ni(111) in vibrationally distinct adsorption states Asensio, M. C.; Woodruff, D. P.; Robinson, A. W. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 10, Issue 4 https://doi.org/10.1116/1.577982	journal	July 1992
Real time scanning tunneling microscopy study of the initial stages of oxidation of Ni(111) between 400 and 470 K Hildebrandt, S.; Hagendorf, Ch.; Doege, T. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 18, Issue 3 https://doi.org/10.1116/1.582292	journal	May 2000
The Chemistry of Bulk Hydrogen: Reaction of Hydrogen Embedded in Nickel with Adsorbed CH3 Johnson, A. D.; Daley, S. P.; Utz, A. L. Science, Vol. 257, Issue 5067 https://doi.org/10.1126/science.257.5067.223	journal	July 1992
A refined LEED structural determination for the surface designated Ni (111)–(2 × 2)–S Wu, Y. K.; Mitchell, K. A. R. Canadian Journal of Chemistry, Vol. 67, Issue 11 https://doi.org/10.1139/v89-308	journal	November 1989
E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES Greeley, Jeff; Nørskov, Jens K.; Mavrikakis, Manos Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.100301.131630	journal	October 2002

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