Atomic and Molecular Adsorption on Cu(111)

Xu, Lang; Lin, Joshua; Bai, Yunhai; Mavrikakis, Manos

doi:10.1007/s11244-018-0943-0

Title: Atomic and Molecular Adsorption on Cu(111)

Abstract

Here, due to the wide use of copper-based catalysts in industrial chemical processes, fundamental understanding of the interactions between copper surfaces and various reaction intermediates is highly desired. Here, we performed periodic, self-consistent density functional theory (DFT-GGA) calculations to study the adsorption of five atomic species (H, C, N, O, and S), seven molecular species (NH₃, CH₄, N₂, CO, HCN, NO, and HCOOH), and 13 molecular fragments (CH, CH₂, CH₃, NH, NH₂, OH, CN, COH, HCO, COOH, HCOO, NOH, and HNO) on the Cu(111) surface at a coverage of 0.25 monolayer. The preferred binding site, binding energy, and the corresponding surface deformation energy of each species were determined, as well as the estimated diffusion barrier and diffusion pathway. The binding strengths calculated using the PW91 functional decreased in the following order: CH > C > O > S > CN > NH > N > CH₂ > OH > HCOO > COH > H > NH₂ > NOH > COOH > HNO > HCO > CH₃ > NO > CO > NH₃ > HCOOH. No stable binding structures were observed for N₂, HCN, and CH₄. The adsorbate–surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sitesmore »« less

Authors:

Xu, Lang ^[1]; Lin, Joshua ^[1]; Bai, Yunhai ^[1]; Mavrikakis, Manos ^[1]

Univ. of Wisconsin-Madison, Madison, WI (United States)

Publication Date:: Tue May 15 00:00:00 EDT 2018

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Contributing Org.:: National Energy Research Scientific Computing Center (NERSC); the Center for Nanoscale Materials (CNM) at Argonne National Laboratory (ANL); and the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility at Pacific Northwest National Laboratory (PNNL)

OSTI Identifier:: 1440993

Grant/Contract Number:: FG02-05ER15731

Resource Type:: Accepted Manuscript

Journal Name:: Topics in Catalysis

Additional Journal Information:: Journal Volume: June 2018; Journal Issue: 7-8; Journal ID: ISSN 1022-5528

Publisher:: Springer

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Density functional theory; Copper; Adsorption; Catalysis; Thermochemistry

Citation Formats


                    Xu, Lang, Lin, Joshua, Bai, Yunhai, and Mavrikakis, Manos. Atomic and Molecular Adsorption on Cu(111).  United States: N. p., 2018. 
Web.  doi:10.1007/s11244-018-0943-0.

Copy to clipboard


                    Xu, Lang, Lin, Joshua, Bai, Yunhai, & Mavrikakis, Manos. Atomic and Molecular Adsorption on Cu(111).  United States.  https://doi.org/10.1007/s11244-018-0943-0

Copy to clipboard


                    Xu, Lang, Lin, Joshua, Bai, Yunhai, and Mavrikakis, Manos. Tue .  
"Atomic and Molecular Adsorption on Cu(111)".  United States.  https://doi.org/10.1007/s11244-018-0943-0.  https://www.osti.gov/servlets/purl/1440993.

Copy to clipboard


                    
@article{osti_1440993,

  title        = {Atomic and Molecular Adsorption on Cu(111)},

  author       = {Xu, Lang and Lin, Joshua and Bai, Yunhai and Mavrikakis, Manos},

  abstractNote = {Here, due to the wide use of copper-based catalysts in industrial chemical processes, fundamental understanding of the interactions between copper surfaces and various reaction intermediates is highly desired. Here, we performed periodic, self-consistent density functional theory (DFT-GGA) calculations to study the adsorption of five atomic species (H, C, N, O, and S), seven molecular species (NH3, CH4, N2, CO, HCN, NO, and HCOOH), and 13 molecular fragments (CH, CH2, CH3, NH, NH2, OH, CN, COH, HCO, COOH, HCOO, NOH, and HNO) on the Cu(111) surface at a coverage of 0.25 monolayer. The preferred binding site, binding energy, and the corresponding surface deformation energy of each species were determined, as well as the estimated diffusion barrier and diffusion pathway. The binding strengths calculated using the PW91 functional decreased in the following order: CH > C > O > S > CN > NH > N > CH2 > OH > HCOO > COH > H > NH2 > NOH > COOH > HNO > HCO > CH3 > NO > CO > NH3 > HCOOH. No stable binding structures were observed for N2, HCN, and CH4. The adsorbate–surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sites were deternined. Using the calculated adsorption energetics, potential energy surfaces were constructed for the direct decomposition of CO, CO2, NO, N2, NH3, and CH4 and the hydrogen-assisted decomposition of CO, CO2, and NO.},

  doi          = {10.1007/s11244-018-0943-0},

  journal      = {Topics in Catalysis},

  number       = 7-8,

  volume       = June 2018,

  place        = {United States},

  year         = {Tue May 15 00:00:00 EDT 2018},

  month        = {Tue May 15 00:00:00 EDT 2018}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1007/s11244-018-0943-0

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 36 works

Citation information provided by
Web of Science

Figures / Tables:

Table 1: Binding energies (PW91 [RPBE]) and site preferences of atomic species on Cu(111)

All figures and tables (13 total)

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Interaction of the atoms (H, S, O, C) with the Cu(111) surface
journal, August 2002

Wang, Guichang; Jiang, Ling; Cai, Zunsheng
Journal of Molecular Structure: THEOCHEM, Vol. 589-590
DOI: 10.1016/S0166-1280(02)00292-0

Unique Properties of Ceria Nanoparticles Supported on Metals: Novel Inverse Ceria/Copper Catalysts for CO Oxidation and the Water-Gas Shift Reaction
journal, January 2013

Senanayake, Sanjaya D.; Stacchiola, Dario; Rodriguez, Jose A.
Accounts of Chemical Research, Vol. 46, Issue 8
DOI: 10.1021/ar300231p

The bonding mechanism of NO to Cu(111)
journal, January 1993

Fernández-García, M.; Conesa, J. C.; Illas, F.
Surface Science, Vol. 280, Issue 3
DOI: 10.1016/0039-6028(93)90696-H

Study of the interaction of nitric oxide with Cu(100) and Cu(111) surfaces using low energy electron diffraction and electron spectroscopy
journal, January 1979

Johnson, David W.; Matloob, Mohammed H.; Roberts, M. Wyn
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 75, Issue 0
DOI: 10.1039/f19797502143

Single crystal adsorption microcalorimetry
journal, September 1991

Borroni-Bird, C. E.; Al-Sarraf, N.; Andersoon, S.
Chemical Physics Letters, Vol. 183, Issue 6
DOI: 10.1016/0009-2614(91)80168-W

A Review of the Water Gas Shift Reaction Kinetics
journal, June 2010

Smith R. J., Byron; Loganathan, Muruganandam; Shantha, Murthy Shekhar
International Journal of Chemical Reactor Engineering, Vol. 8, Issue 1
DOI: 10.2202/1542-6580.2238

NEXAFS study of 1-butanethiol adsorbed on Cu(111) and \sqrt 7 × \sqrt 7 R19.1° S/Cu(111)
journal, June 2001

Yang, Y. W.; Venkatesh, S.; Fan, L. J.
Journal of Synchrotron Radiation, Vol. 8, Issue 4
DOI: 10.1107/S0909049500016782

Leed and heed studies of the interaction of oxygen with single crystal surfaces of copper
journal, July 1967

Simmons, Gary W.; Mitchell, Don F.; Lawless, Kenneth R.
Surface Science, Vol. 8, Issue 1-2
DOI: 10.1016/0039-6028(67)90078-7

Energetics and Dynamics for NO and CO Dissociation on Cu(100) and Cu(111)
journal, January 1996

van Daelen, M. A.; Li, Y. S.; Newsam, J. M.
The Journal of Physical Chemistry, Vol. 100, Issue 6
DOI: 10.1021/jp952319p

Quantitative analysis of desorption and decomposition kinetics of formic acid on Cu(111): The importance of hydrogen bonding between adsorbed species
journal, December 2015

Shiozawa, Yuichiro; Koitaya, Takanori; Mukai, Kozo
The Journal of Chemical Physics, Vol. 143, Issue 23
DOI: 10.1063/1.4937414

The adsorption and decomposition of formic acid on Cu {110}
journal, April 1996

Bowker, M.; Rowbotham, E.; Leibsle, F. M.
Surface Science, Vol. 349, Issue 2
DOI: 10.1016/0039-6028(95)01069-6

The back-titration of chemisorbed atomic oxygen on copper by carbon monoxide investigated by microcalorimetry and transient kinetics
journal, January 2008

Naumann d’Alnoncourt, R.; Graf, B.; Xia, X.
Journal of Thermal Analysis and Calorimetry, Vol. 91, Issue 1
DOI: 10.1007/s10973-007-8446-4

Scanning tunneling microscopy studies of oxygen adsorption on Cu(111)
journal, January 2001

Matsumoto, T.; Bennett, R. A.; Stone, P.
Surface Science, Vol. 471, Issue 1-3
DOI: 10.1016/S0039-6028(00)00918-3

Two new oxygen induced reconstructions on Cu(111)
journal, May 1992

Jensen, F.; Besenbacher, F.; Stensgaard, I.
Surface Science, Vol. 269-270
DOI: 10.1016/0039-6028(92)91282-G

H2S/Cu(111): A model study of sulfur poisoning of water-gas shift catalysts
journal, April 1987

Campbell, Charles T.; Koel, Bruce E.
Surface Science, Vol. 183, Issue 1-2
DOI: 10.1016/S0039-6028(87)80337-0

Catalytic carbon dioxide hydrogenation to methanol: A review of recent studies
journal, November 2014

Jadhav, Suhas G.; Vaidya, Prakash D.; Bhanage, Bhalchandra M.
Chemical Engineering Research and Design, Vol. 92, Issue 11
DOI: 10.1016/j.cherd.2014.03.005

On the structure of CO adlayers on Cu(100) and Cu(111)
journal, January 1979

Pritchard, J.
Surface Science, Vol. 79, Issue 1
DOI: 10.1016/0039-6028(79)90039-6

Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum
journal, March 2008

Sharifzadeh, Sahar; Huang, Patrick; Carter, Emily
The Journal of Physical Chemistry C, Vol. 112, Issue 12
DOI: 10.1021/jp710890a

Atomic and molecular adsorption on Pd(111)
journal, November 2012

Herron, Jeffrey A.; Tonelli, Scott; Mavrikakis, Manos
Surface Science, Vol. 606, Issue 21-22
DOI: 10.1016/j.susc.2012.07.003

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
journal, January 2000

Milman, V.; Winkler, B.; White, J. A.
International Journal of Quantum Chemistry, Vol. 77, Issue 5
DOI: 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C

An infrared spectroscopic study of CO on Cu(111): The linear, bridging and physisorbed species
journal, June 1985

Hayden, B. E.; Kretzschmar, K.; Bradshaw, A. M.
Surface Science, Vol. 155, Issue 2-3
DOI: 10.1016/0039-6028(85)90013-5

Hydrogénations et déshydrogénations par catalyse
journal, July 1911

Sabatier, Paul
Berichte der deutschen chemischen Gesellschaft, Vol. 44, Issue 3
DOI: 10.1002/cber.19110440303

New insights into the kinetics of formic acid decomposition on copper surfaces
journal, July 1986

Dubois, L. H.; Ellis, T. H.; Zegarski, B. R.
Surface Science, Vol. 172, Issue 2
DOI: 10.1016/0039-6028(86)90763-6

Methanol–steam reforming on Cu/ZnO/Al2O3. Part 1: the reaction network
journal, April 1999

Peppley, Brant A.; Amphlett, John C.; Kearns, Lyn M.
Applied Catalysis A: General, Vol. 179, Issue 1-2
DOI: 10.1016/S0926-860X(98)00298-1

Temperature programmed desorption study of the adsorption and absorption of hydrogen on and in Cu(111)
journal, October 1997

Lloyd, Peter B.; Swaminathan, M.; Kress, John W.
Applied Surface Science, Vol. 119, Issue 3-4
DOI: 10.1016/S0169-4332(97)00178-5

CO adsorption on Cu(111) and Cu(001) surfaces: Improving site preference in DFT calculations
journal, October 2005

Gajdoš, Marek; Hafner, Jürgen
Surface Science, Vol. 590, Issue 2-3
DOI: 10.1016/j.susc.2005.04.047

Water-gas shift reaction: finding the mechanistic boundary
journal, January 1995

Rhodes, C.; Hutchings, G. J.; Ward, A. M.
Catalysis Today, Vol. 23, Issue 1
DOI: 10.1016/0920-5861(94)00135-O

The interaction of NO and CO with Cu(111)
journal, January 1989

Balkenende, A. R.; Gijzeman, O. L. J.; Geus, J. W.
Applied Surface Science, Vol. 37, Issue 2
DOI: 10.1016/0169-4332(89)90482-0

CO adsorption on the Cu(111) surface: A density functional study
journal, March 2006

Neef, M.; Doll, K.
Surface Science, Vol. 600, Issue 5
DOI: 10.1016/j.susc.2005.12.036

The dynamics of H absorption in and adsorption on Cu(111)
journal, February 1998

Strömquist, J.; Bengtsson, L.; Persson, M.
Surface Science, Vol. 397, Issue 1-3
DOI: 10.1016/S0039-6028(97)00759-0

Spatial structure determination of (√3×√3) R 30° and (1.5×1.5) R 18° CO or Cu(111) using angle-resolved photoemission extended fine structure
journal, October 1996

Moler, Edward J.; Kellar, Scot A.; Huff, W. R. A.
Physical Review B, Vol. 54, Issue 15
DOI: 10.1103/PhysRevB.54.10862

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
journal, December 2011

Hummelshøj, Jens S.; Abild-Pedersen, Frank; Studt, Felix
Angewandte Chemie International Edition, Vol. 51, Issue 1
DOI: 10.1002/anie.201107947

Water Gas Shift Catalysis
journal, September 2009

Ratnasamy, Chandra; Wagner, Jon P.
Catalysis Reviews, Vol. 51, Issue 3
DOI: 10.1080/01614940903048661

Photoelectron diffraction investigation of the local adsorption site of N on Cu(111)
journal, May 2000

Toomes, R. L.; Robinson, J.; Driver, S. M.
Journal of Physics: Condensed Matter, Vol. 12, Issue 17
DOI: 10.1088/0953-8984/12/17/306

A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior
journal, August 2003

Greeley, Jeff; Mavrikakis, Manos
Surface Science, Vol. 540, Issue 2-3
DOI: 10.1016/S0039-6028(03)00790-8

Adsorption and reactivity of NO on Cu(111): a synchrotron infrared reflection absorption spectroscopic study
journal, February 1997

Dumas, P.; Suhren, M.; Chabal, Y. J.
Surface Science, Vol. 371, Issue 2-3
DOI: 10.1016/S0039-6028(96)00987-9

Atomic and Molecular Adsorption on Re(0001)
journal, October 2013

Hahn, Konstanze; Mavrikakis, Manos
Topics in Catalysis, Vol. 57, Issue 1-4
DOI: 10.1007/s11244-013-0162-7

Characterization of Active Sites/Entities and Redox/Catalytic Correlations in Copper-Ceria-Based Catalysts for Preferential Oxidation of CO in H2-Rich Streams
journal, April 2013

Martínez-Arias, Arturo; Gamarra, Daniel; Hungría, Ana
Catalysts, Vol. 3, Issue 2
DOI: 10.3390/catal3020378

Coverage and structure of deuterium on Cu(111)
journal, June 1996

Lee, Geunseop; Poker, D. B.; Zehner, D. M.
Surface Science, Vol. 357-358
DOI: 10.1016/0039-6028(96)00252-X

Nitrogen-induced pseudo-(100) reconstruction of the Cu(111) surface identified by STM
journal, November 1999

Driver, S. M.; Woodruff, D. P.
Surface Science, Vol. 442, Issue 1
DOI: 10.1016/S0039-6028(99)00906-1

Recent advances in catalytic hydrogenation of carbon dioxide
journal, January 2011

Wang, Wei; Wang, Shengping; Ma, Xinbin
Chemical Society Reviews, Vol. 40, Issue 7
DOI: 10.1039/c1cs15008a

Chemisorption of atomic hydrogen on Cu(111)
journal, October 1983

Greuter, Felix; Ward Plummer, E.
Solid State Communications, Vol. 48, Issue 1
DOI: 10.1016/0038-1098(83)90178-3

Photodesorption of NO from Ag(111) and Cu(111)
journal, July 1991

So, S. K.; Franchy, R.; Ho, W.
The Journal of Chemical Physics, Vol. 95, Issue 2
DOI: 10.1063/1.461120

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Nature of active species in copper-based catalysts and their chemistry of transformation of nitrogen oxides
journal, November 1995

Centi, Gabriele; Perathoner, Siglinda
Applied Catalysis A: General, Vol. 132, Issue 2
DOI: 10.1016/0926-860X(95)00154-9

A microcalorimetric method for the evaluation of copper surface area in Cu$z.sbnd;ZnO catalyst
journal, June 1984

Giamello, E.
Journal of Catalysis, Vol. 87, Issue 2
DOI: 10.1016/0021-9517(84)90204-5

E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES
journal, October 2002

Greeley, Jeff; Nørskov, Jens K.; Mavrikakis, Manos
Annual Review of Physical Chemistry, Vol. 53, Issue 1
DOI: 10.1146/annurev.physchem.53.100301.131630

Low-temperature adsorption of CO on Cu(111) studied by reflection absorption infrared spectroscopy
journal, November 1999

Eve, J. K.; McCash, E. M.
Chemical Physics Letters, Vol. 313, Issue 3-4
DOI: 10.1016/S0009-2614(99)00986-0

Adsorbate-substrate resonant interactions observed for CO on Cu(100) in the far infrared
journal, July 1990

Hirschmugl, C. J.; Williams, G. P.; Hoffmann, F. M.
Physical Review Letters, Vol. 65, Issue 4
DOI: 10.1103/PhysRevLett.65.480

Atomic and molecular adsorption on Au(111)
journal, September 2014

Santiago-Rodríguez, Yohaselly; Herron, Jeffrey A.; Curet-Arana, María C.
Surface Science, Vol. 627
DOI: 10.1016/j.susc.2014.04.012

High-resolution electron energy loss spectroscopy study on chemisorption of hydrogen on Cu()
journal, February 2002

Lee, G.; Plummer, E. W.
Surface Science, Vol. 498, Issue 3
DOI: 10.1016/S0039-6028(01)01765-4

UV photostimulated desorption of ammonia from Cu(111)
journal, February 1995

Hertel, T.; Wolf, M.; Ertl, G.
The Journal of Chemical Physics, Vol. 102, Issue 8
DOI: 10.1063/1.469215

NO pairing and transformation to N2O on Cu() and Pt() from first principles
journal, May 2002

Bogicevic, A.; Hass, K. C.
Surface Science, Vol. 506, Issue 1-2
DOI: 10.1016/S0039-6028(02)01491-7

Dynamics of atomic adsorbates: hydrogen on Cu(111)
journal, September 1995

Lamont, C. L. A.; Persson, B. N. J.; Williams, G. P.
Chemical Physics Letters, Vol. 243, Issue 5-6
DOI: 10.1016/0009-2614(95)00814-K

Cu-loaded dealuminated Y zeolites active in selective catalytic reduction of nitric oxide with ammonia
journal, March 2006

Komatsu, T.; Nagai, T.; Yashima, T.
Research on Chemical Intermediates, Vol. 32, Issue 3-4
DOI: 10.1163/156856706777346417

Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)
journal, April 1996

Illas, F.; Ricart, J. M.; Fernández‐García, M.
The Journal of Chemical Physics, Vol. 104, Issue 14
DOI: 10.1063/1.471773

Molecular and atomic adsorption states of oxygen on Cu(111) at 100–300 K
journal, September 1996

Sueyoshi, Tsuyoshi; Sasaki, Takehiko; Iwasawa, Yasuhiro
Surface Science, Vol. 365, Issue 2
DOI: 10.1016/0039-6028(96)00738-8

Coadsorption of NO and NH ₃ on Cu(111): The Formation of the Stabilized (2 × 2) Coadlayer
journal, January 1996

Sueyoshi, Tsuyoshi; Sasaki, Takehiko; Iwasawa, Yasuhiro
The Journal of Physical Chemistry, Vol. 100, Issue 32
DOI: 10.1021/jp9606265

Atomic and Molecular Adsorption on Ir(111)
journal, January 2004

Krekelberg, William P.; Greeley, Jeff; Mavrikakis, Manos
The Journal of Physical Chemistry B, Vol. 108, Issue 3
DOI: 10.1021/jp035786c

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study
journal, November 2014

Herron, Jeffrey A.; Scaranto, Jessica; Ferrin, Peter
ACS Catalysis, Vol. 4, Issue 12
DOI: 10.1021/cs500737p

Chemisorption and vibration of hydrogen on Cu(111)
journal, April 1993

Gundersen, Kent; Hammer, Bjørk; Jacobsen, Karsten W.
Surface Science, Vol. 285, Issue 1-2
DOI: 10.1016/0039-6028(93)90910-C

In situ STM studies of sulfur and thiocyanate adlayers on Cu(1 1 1) in alkaline solution
journal, September 2003

Sugimasa, Masatoshi; Inukai, Junji; Itaya, Kingo
Journal of Electroanalytical Chemistry, Vol. 554-555
DOI: 10.1016/S0022-0728(03)00213-4

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Hammer, B.; Hansen, L. B.; Nørskov, J. K.
Physical Review B, Vol. 59, Issue 11
DOI: 10.1103/PhysRevB.59.7413

Recent development in catalytic technologies for methanol synthesis from renewable sources: A critical review
journal, April 2015

Ali, Khozema Ahmed; Abdullah, Ahmad Zuhairi; Mohamed, Abdul Rahman
Renewable and Sustainable Energy Reviews, Vol. 44
DOI: 10.1016/j.rser.2015.01.010

Preferential Oxidation of Carbon Monoxide in the Presence of Hydrogen (PROX) over Noble Metals and Transition Metal Oxides: Advantages and Drawbacks
journal, October 2008

Bion, Nicolas; Epron, Florence; Moreno, Máximo
Topics in Catalysis, Vol. 51, Issue 1-4
DOI: 10.1007/s11244-008-9116-x

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Perdew, John P.; Chevary, J. A.; Vosko, S. H.
Physical Review B, Vol. 46, Issue 11
DOI: 10.1103/PhysRevB.46.6671

XPS and TPD study of NO interaction with Cu(111): Role of different oxygen species
journal, May 2013

Chen, Bohao; Ma, Yunsheng; Ding, Liangbing
Chinese Journal of Catalysis, Vol. 34, Issue 5
DOI: 10.1016/S1872-2067(12)60585-3

Methanol–steam reforming on Cu/ZnO/Al2O3 catalysts. Part 2. A comprehensive kinetic model
journal, April 1999

Peppley, Brant A.; Amphlett, John C.; Kearns, Lyn M.
Applied Catalysis A: General, Vol. 179, Issue 1-2
DOI: 10.1016/S0926-860X(98)00299-3

Special Points in the Brillouin Zone
journal, December 1973

Chadi, D. J.; Cohen, Marvin L.
Physical Review B, Vol. 8, Issue 12
DOI: 10.1103/PhysRevB.8.5747

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Vanderbilt, David
Physical Review B, Vol. 41, Issue 11, p. 7892-7895
DOI: 10.1103/PhysRevB.41.7892

Oxygen chemisorption and cuprous oxide formation on Cu(111): A high resolution EELS study
journal, July 1982

Dubois, L. H.
Surface Science, Vol. 119, Issue 2-3
DOI: 10.1016/0039-6028(82)90306-5

Atomic and molecular adsorption on Ru(0001)
journal, August 2013

Herron, Jeffrey A.; Tonelli, Scott; Mavrikakis, Manos
Surface Science, Vol. 614
DOI: 10.1016/j.susc.2013.04.002

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Neugebauer, Jörg; Scheffler, Matthias
Physical Review B, Vol. 46, Issue 24
DOI: 10.1103/PhysRevB.46.16067

Interactions of CO molecules adsorbed on Cu(111)
journal, January 1979

Hollins, P.; Pritchard, J.
Surface Science, Vol. 89, Issue 1-3
DOI: 10.1016/0039-6028(79)90633-2

Chemisorption of CO on differently prepared Cu(111) surfaces
journal, October 1977

Kessler, Jörg; Thieme, Fritz
Surface Science, Vol. 67, Issue 2
DOI: 10.1016/0039-6028(77)90003-6

Atomic and molecular adsorption on Pt(111)
journal, August 2005

Ford, Denise C.; Xu, Ye; Mavrikakis, Manos
Surface Science, Vol. 587, Issue 3
DOI: 10.1016/j.susc.2005.04.028

Untersuchung von oberflächenreaktionen mittels beugung langsamer elektronen (LEED)
journal, February 1967

Ertl, G.
Surface Science, Vol. 6, Issue 2
DOI: 10.1016/0039-6028(67)90005-2

Adsorption Microcalorimetry: Recent Advances in Instrumentation and Application
journal, July 2011

Crowe, Matthew C.; Campbell, Charles T.
Annual Review of Analytical Chemistry, Vol. 4, Issue 1
DOI: 10.1146/annurev-anchem-061010-113841

Hydrogenation of CO2 to value-added products—A review and potential future developments
journal, March 2014

Saeidi, Samrand; Amin, Nor Aishah Saidina; Rahimpour, Mohammad Reza
Journal of CO2 Utilization, Vol. 5
DOI: 10.1016/j.jcou.2013.12.005

ANALYSIS OF THE (3 × 3)- H / Cu (111) SYSTEM USING EIKONAL-LEVEL HELIUM ATOM SCATTERING SIMULATIONS
journal, December 2007

Shuttleworth, I. G.
Surface Review and Letters, Vol. 14, Issue 06
DOI: 10.1142/S0218625X07010810

Summary Abstract: EELS study of nitric oxide adsorption on Cu(100) and Cu(111) surfaces
journal, March 1982

Wendelken, J. F.
Journal of Vacuum Science and Technology, Vol. 20, Issue 3
DOI: 10.1116/1.571377

The adsorption of oxygen on copper surfaces
journal, June 1982

Spitzer, A.; Lüth, H.
Surface Science, Vol. 118, Issue 1-2
DOI: 10.1016/0039-6028(82)90019-X

The CO/Pt(111) Puzzle ^†
journal, May 2001

Feibelman, Peter J.; Hammer, B.; Nørskov, J. K.
The Journal of Physical Chemistry B, Vol. 105, Issue 18
DOI: 10.1021/jp002302t

Catalysts for methanol steam reforming—A review
journal, August 2010

Sá, Sandra; Silva, Hugo; Brandão, Lúcia
Applied Catalysis B: Environmental, Vol. 99, Issue 1-2
DOI: 10.1016/j.apcatb.2010.06.015

Atomic and molecular adsorption on Rh(111)
journal, October 2002

Mavrikakis, M.; Rempel, J.; Greeley, J.
The Journal of Chemical Physics, Vol. 117, Issue 14
DOI: 10.1063/1.1507104

Mechanism of Methanol Synthesis on Cu through CO ₂ and CO Hydrogenation
journal, February 2011

Grabow, L. C.; Mavrikakis, M.
ACS Catalysis, Vol. 1, Issue 4
DOI: 10.1021/cs200055d

The adsorption of atomic hydrogen on Cu(111) investigated by reflection-absorption infrared spectroscopy, electron energy loss spectroscopy and low energy electron diffraction
journal, May 1989

Mccash, Elaine M.; Parker, Stewart F.; Pritchard, John
Surface Science, Vol. 215, Issue 3
DOI: 10.1016/0039-6028(89)90266-5

Nitrogen induced restructuring of Cu(111) and explosive desorption of N2
journal, September 1998

Skelly, J. F.; Bertrams, T.; Munz, A. W.
Surface Science, Vol. 415, Issue 1-2
DOI: 10.1016/S0039-6028(98)00460-9

FT-rairs, eels and leed studies of the adsorption of carbon monoxide on Cu(111)
journal, September 1988

Raval, R.; Parker, S. F.; Pemble, M. E.
Surface Science, Vol. 203, Issue 3
DOI: 10.1016/0039-6028(88)90088-X

Low-temperature adsorption of CO on Cu(111) studied by RAIRS
journal, July 2002

Eve, J. K.; McCash, E. M.
Chemical Physics Letters, Vol. 360, Issue 3-4
DOI: 10.1016/S0009-2614(01)01311-2

Hydraulic performance of siphonic turbine in low head sites
journal, March 2015

Alidai, A.; Pothof, I. W. M.
Renewable Energy, Vol. 75
DOI: 10.1016/j.renene.2014.10.022

Works referencing / citing this record:

DFT and microkinetic investigation of methanol synthesis via CO ₂ hydrogenation on Ni(111)-based surfaces
journal, January 2019

Maulana, Arifin Luthfi; Putra, Refaldi Intri Dwi; Saputro, Adhitya Gandaryus
Physical Chemistry Chemical Physics, Vol. 21, Issue 36
DOI: 10.1039/c9cp02970b

Electronic effects due to organic linker-metal surface interactions: implications on screening of MOF-encapsulated catalysts
journal, January 2020

Schweitzer, Benjamin; Archuleta, Chloe; Seong, Bomsaerah
Physical Chemistry Chemical Physics, Vol. 22, Issue 4
DOI: 10.1039/c9cp05380h

Van der Waals density functional study of formic acid adsorption and decomposition on Cu(111)
journal, April 2019

Putra, Septia Eka Marsha; Muttaqien, Fahdzi; Hamamoto, Yuji
The Journal of Chemical Physics, Vol. 150, Issue 15
DOI: 10.1063/1.5087420

The roles of step-site and zinc in surface chemistry of formic acid on clean and Zn-modified Cu(111) and Cu(997) surfaces studied by HR-XPS, TPD, and IRAS
journal, January 2020

Shiozawa, Yuichiro; Koitaya, Takanori; Mukai, Kozo
The Journal of Chemical Physics, Vol. 152, Issue 4
DOI: 10.1063/1.5132979

Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

Similar Records in DOE PAGES and OSTI.GOV collections:

Atomic and molecular adsorption on Au(111)

Journal Article Santiago-Rodríguez, Yohaselly ; Herron, Jeffrey A. ; Curet-Arana, María C. ; ... - Surface Science

Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular species and molecular fragments on the Au(111) surface with a coverage of 1/4 monolayer (ML). Binding geometries, binding energies, and diffusion barriers were calculated for 27 species. Furthermore, we calculated the surface deformation energy associated with the binding events. The binding strength for all the analyzed species can be ordered as follows: NH₃ < NO < CO < CH₃ < HCO < NH₂ < COOH < OH < HCOO < CNH₂ < H < N < NH < NOH < COH <more »« less
https://doi.org/10.1016/j.susc.2014.04.012
Atomic and molecular adsorption on Au(111)

Journal Article Santiago-Rodriguez, Yohaselly ; Herron, Jeffrey A. ; Curet-Arana, Maria C. ; ... - Surface Science

Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular species and molecular fragments on the Au(111) surface with a coverage of 1/4 monolayer (ML). Binding geometries, binding energies, and diffusion barriers were calculated for 27 species. Furthermore, we calculated the surface deformation energy associated with the binding events. The binding strength for all the analyzed species can be ordered as follows: NH₃ < NO < CO < CH₃ < HCO < NH₂ < COOH < OH < HCOO < CNH₂ < H < N < NH < NOH < COH <more »« less
Cited by 66
https://doi.org/10.1016/j.susc.2014.04.012

Full Text Available
Atomic and molecular adsorption on Fe(110)

Journal Article Xu, Lang ; Kirvassilis, Demetrios ; Bai, Yunhai ; ... - Surface Science

Iron is the principal catalyst for the ammonia synthesis process and the Fischer–Tropsch process, as well as many other heterogeneously catalyzed reactions. It is thus of fundamental importance to understand the interactions between the iron surface and various reaction intermediates. Here in this paper, we present a systematic study of atomic and molecular adsorption behavior over Fe(110) using periodic, self-consistent density functional theory (DFT-GGA) calculations. The preferred binding sites, binding energies, and the corresponding surface deformation energies of five atomic species (H, C, N, O, and S), six molecular species (NH₃, CH₄, N₂, CO, HCN, and NO), and eleven molecularmore »« less
Cited by 36
https://doi.org/10.1016/j.susc.2017.09.002

Full Text Available
Atomic and molecular adsorption on Ni(111)

Journal Article Bai, Yunhai ; Kirvassilis, Demetrios ; Xu, Lang ; ... - Surface Science

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 ourmore »« less
Cited by 29
https://doi.org/10.1016/j.susc.2018.08.004

Full Text Available
Atomic and Molecular Adsorption on Re(0001)

Journal Article Hahn, Konstanze ; Mavrikakis, Manos - Topics in Catalysis, 57(1-4):54-68

Using periodic, self-consistent density functional theory calculations, the adsorption of several atomic (H, S, N, O and C) and molecular (CO2, N2, NH3, HCN, CO and NO) species and molecular fragments (NH2, NH, CN, CNH2, HNO, NOH, CH3, CH2, CH and OH) on the (0001) facet of rhenium at a coverage of 0.25 ML has been studied. Preferred binding sites with their corresponding binding energy and deformation energy of the surface, as well as an estimated diffusion barrier of each species have been determined. Atomic species and molecular fragments tend to bind to threefold sites, whereas molecular species tend tomore »« less
https://doi.org/10.1007/s11244-013-0162-7

Similar Records

Title: Atomic and Molecular Adsorption on Cu(111)

Abstract

Citation Formats

Figures / Tables:

Interaction of the atoms (H, S, O, C) with the Cu(111) surface journal, August 2002

Unique Properties of Ceria Nanoparticles Supported on Metals: Novel Inverse Ceria/Copper Catalysts for CO Oxidation and the Water-Gas Shift Reaction journal, January 2013

The bonding mechanism of NO to Cu(111) journal, January 1993

Study of the interaction of nitric oxide with Cu(100) and Cu(111) surfaces using low energy electron diffraction and electron spectroscopy journal, January 1979

Single crystal adsorption microcalorimetry journal, September 1991

A Review of the Water Gas Shift Reaction Kinetics journal, June 2010

NEXAFS study of 1-butanethiol adsorbed on Cu(111) and \sqrt 7 × \sqrt 7 R19.1° S/Cu(111) journal, June 2001

Leed and heed studies of the interaction of oxygen with single crystal surfaces of copper journal, July 1967

Energetics and Dynamics for NO and CO Dissociation on Cu(100) and Cu(111) journal, January 1996

Quantitative analysis of desorption and decomposition kinetics of formic acid on Cu(111): The importance of hydrogen bonding between adsorbed species journal, December 2015

The adsorption and decomposition of formic acid on Cu {110} journal, April 1996

The back-titration of chemisorbed atomic oxygen on copper by carbon monoxide investigated by microcalorimetry and transient kinetics journal, January 2008

Scanning tunneling microscopy studies of oxygen adsorption on Cu(111) journal, January 2001

Two new oxygen induced reconstructions on Cu(111) journal, May 1992

H2S/Cu(111): A model study of sulfur poisoning of water-gas shift catalysts journal, April 1987

Catalytic carbon dioxide hydrogenation to methanol: A review of recent studies journal, November 2014

On the structure of CO adlayers on Cu(100) and Cu(111) journal, January 1979

Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum journal, March 2008

Atomic and molecular adsorption on Pd(111) journal, November 2012

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study journal, January 2000

An infrared spectroscopic study of CO on Cu(111): The linear, bridging and physisorbed species journal, June 1985

Hydrogénations et déshydrogénations par catalyse journal, July 1911

New insights into the kinetics of formic acid decomposition on copper surfaces journal, July 1986

Methanol–steam reforming on Cu/ZnO/Al2O3. Part 1: the reaction network journal, April 1999

Temperature programmed desorption study of the adsorption and absorption of hydrogen on and in Cu(111) journal, October 1997

CO adsorption on Cu(111) and Cu(001) surfaces: Improving site preference in DFT calculations journal, October 2005

Water-gas shift reaction: finding the mechanistic boundary journal, January 1995

The interaction of NO and CO with Cu(111) journal, January 1989

CO adsorption on the Cu(111) surface: A density functional study journal, March 2006

The dynamics of H absorption in and adsorption on Cu(111) journal, February 1998

Spatial structure determination of (√3×√3) R 30° and (1.5×1.5) R 18° CO or Cu(111) using angle-resolved photoemission extended fine structure journal, October 1996

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis journal, December 2011

Water Gas Shift Catalysis journal, September 2009

Photoelectron diffraction investigation of the local adsorption site of N on Cu(111) journal, May 2000

A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior journal, August 2003

Adsorption and reactivity of NO on Cu(111): a synchrotron infrared reflection absorption spectroscopic study journal, February 1997

Atomic and Molecular Adsorption on Re(0001) journal, October 2013

Characterization of Active Sites/Entities and Redox/Catalytic Correlations in Copper-Ceria-Based Catalysts for Preferential Oxidation of CO in H2-Rich Streams journal, April 2013

Coverage and structure of deuterium on Cu(111) journal, June 1996

Nitrogen-induced pseudo-(100) reconstruction of the Cu(111) surface identified by STM journal, November 1999

Recent advances in catalytic hydrogenation of carbon dioxide journal, January 2011

Chemisorption of atomic hydrogen on Cu(111) journal, October 1983

Photodesorption of NO from Ag(111) and Cu(111) journal, July 1991

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Nature of active species in copper-based catalysts and their chemistry of transformation of nitrogen oxides journal, November 1995

A microcalorimetric method for the evaluation of copper surface area in Cu$z.sbnd;ZnO catalyst journal, June 1984

E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES journal, October 2002

Low-temperature adsorption of CO on Cu(111) studied by reflection absorption infrared spectroscopy journal, November 1999

Adsorbate-substrate resonant interactions observed for CO on Cu(100) in the far infrared journal, July 1990

Atomic and molecular adsorption on Au(111) journal, September 2014

High-resolution electron energy loss spectroscopy study on chemisorption of hydrogen on Cu() journal, February 2002

UV photostimulated desorption of ammonia from Cu(111) journal, February 1995

NO pairing and transformation to N2O on Cu() and Pt() from first principles journal, May 2002

Dynamics of atomic adsorbates: hydrogen on Cu(111) journal, September 1995

Cu-loaded dealuminated Y zeolites active in selective catalytic reduction of nitric oxide with ammonia journal, March 2006

Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111) journal, April 1996

Molecular and atomic adsorption states of oxygen on Cu(111) at 100–300 K journal, September 1996

Coadsorption of NO and NH 3 on Cu(111): The Formation of the Stabilized (2 × 2) Coadlayer journal, January 1996

Atomic and Molecular Adsorption on Ir(111) journal, January 2004

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study journal, November 2014

Chemisorption and vibration of hydrogen on Cu(111) journal, April 1993

In situ STM studies of sulfur and thiocyanate adlayers on Cu(1 1 1) in alkaline solution journal, September 2003

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal, March 1999

Recent development in catalytic technologies for methanol synthesis from renewable sources: A critical review journal, April 2015

Preferential Oxidation of Carbon Monoxide in the Presence of Hydrogen (PROX) over Noble Metals and Transition Metal Oxides: Advantages and Drawbacks journal, October 2008

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

XPS and TPD study of NO interaction with Cu(111): Role of different oxygen species journal, May 2013

Methanol–steam reforming on Cu/ZnO/Al2O3 catalysts. Part 2. A comprehensive kinetic model journal, April 1999

Special Points in the Brillouin Zone journal, December 1973

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Oxygen chemisorption and cuprous oxide formation on Cu(111): A high resolution EELS study journal, July 1982

Atomic and molecular adsorption on Ru(0001) journal, August 2013

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

Interactions of CO molecules adsorbed on Cu(111) journal, January 1979

Chemisorption of CO on differently prepared Cu(111) surfaces journal, October 1977

Atomic and molecular adsorption on Pt(111) journal, August 2005

Interaction of the atoms (H, S, O, C) with the Cu(111) surface
journal, August 2002

Unique Properties of Ceria Nanoparticles Supported on Metals: Novel Inverse Ceria/Copper Catalysts for CO Oxidation and the Water-Gas Shift Reaction
journal, January 2013

The bonding mechanism of NO to Cu(111)
journal, January 1993

Study of the interaction of nitric oxide with Cu(100) and Cu(111) surfaces using low energy electron diffraction and electron spectroscopy
journal, January 1979

Single crystal adsorption microcalorimetry
journal, September 1991

A Review of the Water Gas Shift Reaction Kinetics
journal, June 2010

NEXAFS study of 1-butanethiol adsorbed on Cu(111) and \sqrt 7 × \sqrt 7 R19.1° S/Cu(111)
journal, June 2001

Leed and heed studies of the interaction of oxygen with single crystal surfaces of copper
journal, July 1967

Energetics and Dynamics for NO and CO Dissociation on Cu(100) and Cu(111)
journal, January 1996

Quantitative analysis of desorption and decomposition kinetics of formic acid on Cu(111): The importance of hydrogen bonding between adsorbed species
journal, December 2015

The adsorption and decomposition of formic acid on Cu {110}
journal, April 1996

The back-titration of chemisorbed atomic oxygen on copper by carbon monoxide investigated by microcalorimetry and transient kinetics
journal, January 2008

Scanning tunneling microscopy studies of oxygen adsorption on Cu(111)
journal, January 2001

Two new oxygen induced reconstructions on Cu(111)
journal, May 1992

H2S/Cu(111): A model study of sulfur poisoning of water-gas shift catalysts
journal, April 1987

Catalytic carbon dioxide hydrogenation to methanol: A review of recent studies
journal, November 2014

On the structure of CO adlayers on Cu(100) and Cu(111)
journal, January 1979

Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum
journal, March 2008

Atomic and molecular adsorption on Pd(111)
journal, November 2012

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
journal, January 2000

An infrared spectroscopic study of CO on Cu(111): The linear, bridging and physisorbed species
journal, June 1985

Hydrogénations et déshydrogénations par catalyse
journal, July 1911

New insights into the kinetics of formic acid decomposition on copper surfaces
journal, July 1986

Methanol–steam reforming on Cu/ZnO/Al2O3. Part 1: the reaction network
journal, April 1999

Temperature programmed desorption study of the adsorption and absorption of hydrogen on and in Cu(111)
journal, October 1997

CO adsorption on Cu(111) and Cu(001) surfaces: Improving site preference in DFT calculations
journal, October 2005

Water-gas shift reaction: finding the mechanistic boundary
journal, January 1995

The interaction of NO and CO with Cu(111)
journal, January 1989

CO adsorption on the Cu(111) surface: A density functional study
journal, March 2006

The dynamics of H absorption in and adsorption on Cu(111)
journal, February 1998

Spatial structure determination of (√3×√3) R 30° and (1.5×1.5) R 18° CO or Cu(111) using angle-resolved photoemission extended fine structure
journal, October 1996

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
journal, December 2011

Water Gas Shift Catalysis
journal, September 2009

Photoelectron diffraction investigation of the local adsorption site of N on Cu(111)
journal, May 2000

A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior
journal, August 2003

Adsorption and reactivity of NO on Cu(111): a synchrotron infrared reflection absorption spectroscopic study
journal, February 1997

Atomic and Molecular Adsorption on Re(0001)
journal, October 2013

Characterization of Active Sites/Entities and Redox/Catalytic Correlations in Copper-Ceria-Based Catalysts for Preferential Oxidation of CO in H2-Rich Streams
journal, April 2013

Coverage and structure of deuterium on Cu(111)
journal, June 1996

Nitrogen-induced pseudo-(100) reconstruction of the Cu(111) surface identified by STM
journal, November 1999

Recent advances in catalytic hydrogenation of carbon dioxide
journal, January 2011

Chemisorption of atomic hydrogen on Cu(111)
journal, October 1983

Photodesorption of NO from Ag(111) and Cu(111)
journal, July 1991

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Nature of active species in copper-based catalysts and their chemistry of transformation of nitrogen oxides
journal, November 1995

A microcalorimetric method for the evaluation of copper surface area in Cu$z.sbnd;ZnO catalyst
journal, June 1984

E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES
journal, October 2002

Low-temperature adsorption of CO on Cu(111) studied by reflection absorption infrared spectroscopy
journal, November 1999

Adsorbate-substrate resonant interactions observed for CO on Cu(100) in the far infrared
journal, July 1990

Atomic and molecular adsorption on Au(111)
journal, September 2014

High-resolution electron energy loss spectroscopy study on chemisorption of hydrogen on Cu()
journal, February 2002

UV photostimulated desorption of ammonia from Cu(111)
journal, February 1995

NO pairing and transformation to N2O on Cu() and Pt() from first principles
journal, May 2002

Dynamics of atomic adsorbates: hydrogen on Cu(111)
journal, September 1995

Cu-loaded dealuminated Y zeolites active in selective catalytic reduction of nitric oxide with ammonia
journal, March 2006

Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)
journal, April 1996

Molecular and atomic adsorption states of oxygen on Cu(111) at 100–300 K
journal, September 1996

Coadsorption of NO and NH ₃ on Cu(111): The Formation of the Stabilized (2 × 2) Coadlayer
journal, January 1996

Atomic and Molecular Adsorption on Ir(111)
journal, January 2004

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study
journal, November 2014

Chemisorption and vibration of hydrogen on Cu(111)
journal, April 1993

In situ STM studies of sulfur and thiocyanate adlayers on Cu(1 1 1) in alkaline solution
journal, September 2003

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Recent development in catalytic technologies for methanol synthesis from renewable sources: A critical review
journal, April 2015

Preferential Oxidation of Carbon Monoxide in the Presence of Hydrogen (PROX) over Noble Metals and Transition Metal Oxides: Advantages and Drawbacks
journal, October 2008

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

XPS and TPD study of NO interaction with Cu(111): Role of different oxygen species
journal, May 2013

Methanol–steam reforming on Cu/ZnO/Al2O3 catalysts. Part 2. A comprehensive kinetic model
journal, April 1999

Special Points in the Brillouin Zone
journal, December 1973

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Oxygen chemisorption and cuprous oxide formation on Cu(111): A high resolution EELS study
journal, July 1982

Atomic and molecular adsorption on Ru(0001)
journal, August 2013

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Interactions of CO molecules adsorbed on Cu(111)
journal, January 1979

Chemisorption of CO on differently prepared Cu(111) surfaces
journal, October 1977

Atomic and molecular adsorption on Pt(111)
journal, August 2005

Untersuchung von oberflächenreaktionen mittels beugung langsamer elektronen (LEED)
journal, February 1967

Adsorption Microcalorimetry: Recent Advances in Instrumentation and Application
journal, July 2011

Hydrogenation of CO2 to value-added products—A review and potential future developments
journal, March 2014

ANALYSIS OF THE (3 × 3)- H / Cu (111) SYSTEM USING EIKONAL-LEVEL HELIUM ATOM SCATTERING SIMULATIONS
journal, December 2007