Adsorption of guaiacol on Fe (110) and Pd (111) from first principles

Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin

doi:10.1016/j.susc.2015.10.030

Title: Adsorption of guaiacol on Fe (110) and Pd (111) from first principles

Journal Article · 01 June 2016 · Surface Science

DOI: https://doi.org/10.1016/j.susc.2015.10.030 · OSTI ID:1378136

Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS)

Grant/Contract Number:: AC02-06CH11357; AC05-06OR23100; SC0014560; FG02-05ER15712

OSTI ID:: 1378136

Journal Information:: Surface Science, Journal Name: Surface Science Vol. 648 Journal Issue: C; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

Citation Metrics:

Cited by: 32 works

Citation information provided by
Web of Science

References (41)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques Somorjai, Gabor A.; Frei, Heinz; Park, Jeong Y. Journal of the American Chemical Society, Vol. 131, Issue 46, p. 16589-16605 https://doi.org/10.1021/ja9061954	journal	November 2009
Evolution of Structure and Chemistry of Bimetallic Nanoparticle Catalysts under Reaction Conditions Tao, Feng; Grass, Michael E.; Zhang, Yawen Journal of the American Chemical Society, Vol. 132, Issue 25 https://doi.org/10.1021/ja101502t	journal	June 2010
Gas-phase hydrodeoxygenation of guaiacol over Fe/SiO2 catalyst Olcese, R. N.; Bettahar, M.; Petitjean, D. Applied Catalysis B: Environmental, Vol. 115-116 https://doi.org/10.1016/j.apcatb.2011.12.005	journal	April 2012
Enhanced Fe ₂ O ₃ Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions Hensley, Alyssa J. R.; Hong, Yongchun; Zhang, Renqin ACS Catalysis, Vol. 4, Issue 10 https://doi.org/10.1021/cs500565e	journal	September 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Adsorption of phenol on Fe (110) and Pd (111) from first principles Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin Surface Science, Vol. 630 https://doi.org/10.1016/j.susc.2014.08.003	journal	December 2014
The effects of aluminum oxide in restructuring iron single crystal surfaces for ammonia synthesis Strongin, D. Journal of Catalysis, Vol. 103, Issue 2 https://doi.org/10.1016/0021-9517(87)90121-7	journal	February 1987
Simulation of phenol formation from benzene with a Pd membrane reactor: ab initio periodic density functional study Orita, Hideo; Itoh, Naotsugu Applied Catalysis A: General, Vol. 258, Issue 1 https://doi.org/10.1016/j.apcata.2003.08.001	journal	February 2004
Spin Polarization Study of Benzene Molecule Adsorbed on Fe(100) Surface with Metastable-Atom Deexcitation Spectroscopy and Density Functional Calculations Sun, X.; Yamauchi, Y.; Kurahashi, M. The Journal of Physical Chemistry C, Vol. 111, Issue 42 https://doi.org/10.1021/jp0740797	journal	October 2007
Role of Oxophilic Supports in the Selective Hydrodeoxygenation of m-Cresol on Pd Catalysts de Souza, Priscilla M.; Nie, Lei; Borges, Luiz E. P. Catalysis Letters, Vol. 144, Issue 12 https://doi.org/10.1007/s10562-014-1337-y	journal	September 2014
Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles Morin, C.; Simon, D.; Sautet, P. The Journal of Physical Chemistry B, Vol. 108, Issue 18 https://doi.org/10.1021/jp0373503	journal	May 2004
Adsorption of Naphthalene and Quinoline on Pt, Pd and Rh: A DFT Study Santarossa, Gianluca; Iannuzzi, Marcella; Vargas, Angelo ChemPhysChem, Vol. 9, Issue 3 https://doi.org/10.1002/cphc.200700534	journal	February 2008
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
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
Aromatic adsorption on metals via first-principles density functional theory Jenkins, S. J. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 465, Issue 2110 https://doi.org/10.1098/rspa.2009.0119	journal	July 2009
Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response Liu, Wei; Ruiz, Victor G.; Zhang, Guo-Xu New Journal of Physics, Vol. 15, Issue 5 https://doi.org/10.1088/1367-2630/15/5/053046	journal	May 2013
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
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
Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts Sitthisa, Surapas; An, Wei; Resasco, Daniel E. Journal of Catalysis, Vol. 284, Issue 1 https://doi.org/10.1016/j.jcat.2011.09.005	journal	November 2011
Different Product Distributions and Mechanistic Aspects of the Hydrodeoxygenation of m-Cresol over Platinum and Ruthenium Catalysts Tan, Qiaohua; Wang, Gonghua; Nie, Lei ACS Catalysis, Vol. 5, Issue 11 https://doi.org/10.1021/acscatal.5b00765	journal	September 2015
Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study Hensley, Alyssa J. R.; Zhang, Renqin; Wang, Yong The Journal of Physical Chemistry C, Vol. 117, Issue 46 https://doi.org/10.1021/jp406425q	journal	November 2013
Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m -Cresol Hong, Yongchun; Zhang, He; Sun, Junming ACS Catalysis, Vol. 4, Issue 10 https://doi.org/10.1021/cs500578g	journal	August 2014
Theoretical and Spectroscopic Study of the Effect of Ring Substitution on the Adsorption of Anisole on Platinum Bonalumi, Norberto; Vargas, Angelo; Ferri, Davide The Journal of Physical Chemistry B, Vol. 110, Issue 20 https://doi.org/10.1021/jp060911g	journal	April 2006
Selectivity and rate of activity decline of bimetallic catalysts Sachtler, W. M. H. Journal of Molecular Catalysis, Vol. 25, Issue 1-3 https://doi.org/10.1016/0304-5102(84)80027-9	journal	July 1984
Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111) Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin ACS Catalysis, Vol. 5, Issue 2 https://doi.org/10.1021/cs501403w	journal	December 2014
Role of Keto Intermediates in the Hydrodeoxygenation of Phenol over Pd on Oxophilic Supports de Souza, Priscilla M.; Rabelo-Neto, Raimundo C.; Borges, Luiz E. P. ACS Catalysis, Vol. 5, Issue 2 https://doi.org/10.1021/cs501853t	journal	January 2015
Platinum-rhodium synergism in three-way automotive catalysts Oh, S. Journal of Catalysis, Vol. 98, Issue 1 https://doi.org/10.1016/0021-9517(86)90307-6	journal	March 1986
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Nanocatalysis I: Synthesis of Metal and Bimetallic Nanoparticles and Porous Oxides and Their Catalytic Reaction Studies An, Kwangjin; Somorjai, Gabor A. Catalysis Letters, Vol. 145, Issue 1 https://doi.org/10.1007/s10562-014-1399-x	journal	December 2014
Nanocatalysis II: In Situ Surface Probes of Nano-Catalysts and Correlative Structure–Reactivity Studies Alayoglu, Selim; Somorjai, Gabor A. Catalysis Letters, Vol. 145, Issue 1 https://doi.org/10.1007/s10562-014-1398-y	journal	November 2014
Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A. The Journal of Chemical Physics, Vol. 120, Issue 21 https://doi.org/10.1063/1.1737365	journal	June 2004
The effects of potassium on ammonia synthesis over iron single-crystal surfaces Strongin, D. Journal of Catalysis, Vol. 109, Issue 1 https://doi.org/10.1016/0021-9517(88)90184-4	journal	January 1988
Iron alloy Fischer-Tropsch catalysts IV. Reaction and selectivity studies of the FeCo system Arcuri, K. Journal of Catalysis, Vol. 85, Issue 2 https://doi.org/10.1016/0021-9517(84)90224-0	journal	February 1984
Molecular Studies of Model Surfaces of Metals from Single Crystals to Nanoparticles under Catalytic Reaction Conditions. Evolution from Prenatal and Postmortem Studies of Catalysts ^† Somorjai, Gabor A.; Aliaga, Cesar Langmuir, Vol. 26, Issue 21 https://doi.org/10.1021/la101884s	journal	November 2010
Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage Ghiringhelli, Luca M.; Caputo, Riccarda; Site, Luigi Delle Physical Review B, Vol. 75, Issue 11 https://doi.org/10.1103/PhysRevB.75.113403	journal	March 2007
Carbon-supported bimetallic Pd–Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol Sun, Junming; Karim, Ayman M.; Zhang, He Journal of Catalysis, Vol. 306 https://doi.org/10.1016/j.jcat.2013.05.020	journal	October 2013
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
Selective conversion of m-cresol to toluene over bimetallic Ni–Fe catalysts Nie, Lei; de Souza, Priscilla M.; Noronha, Fabio B. Journal of Molecular Catalysis A: Chemical, Vol. 388-389 https://doi.org/10.1016/j.molcata.2013.09.029	journal	July 2014

Similar Records

Adsorption of phenol on Fe (110) and Pd (111) from first principles

Journal Article · 2014 · Surface Science · OSTI ID:1495929

Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin

Coverage-Dependent Adsorption of Phenol on Pt(111) from First Principles

Journal Article · 2019 · Journal of Physical Chemistry. C · OSTI ID:1656774

Chaudhary, Neeru; Hensley, Alyssa; Collinge, Greg; +2 more

Adsorption of phenol on Fe (110) and Pd (111) from first principles

Journal Article · 2014 · Surface Science · OSTI ID:1290410

Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin

Title: Adsorption of guaiacol on Fe (110) and Pd (111) from first principles

Citation Formats

References (41)

Similar Records

Related Subjects