-
1
-
-
0034600345
-
A Comparative Theoretical Study of the Hydrogen, Methyl, and Ethyl Chemisorption on the Pt(111) Surface
-
Papoian, G.; Nørskov, J. K.; Hoffmann, R. A Comparative Theoretical Study of the Hydrogen, Methyl, and Ethyl Chemisorption on the Pt(111) Surface J. Am. Chem. Soc. 2000, 122, 4129-4144
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 4129-4144
-
-
Papoian, G.1
Nørskov, J.K.2
Hoffmann, R.3
-
2
-
-
20944437023
-
The Relationship between Adsorption Energies of Methyl on Metals and the Metallic Electronic Properties: A First-Principles DFT Study
-
Wang, G.-C.; Li, J.; Xu, X.-F.; Li, R.-F.; Nakamura, J. The Relationship Between Adsorption Energies of Methyl on Metals and the Metallic Electronic Properties: A First-Principles DFT Study J. Comput. Chem. 2005, 26, 871-878
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 871-878
-
-
Wang, G.-C.1
Li, J.2
Xu, X.-F.3
Li, R.-F.4
Nakamura, J.5
-
3
-
-
34547187080
-
x (x = 1-3) Adsorption on Clean and CO Precovered Rh (111) Surfaces
-
x (x = 1-3) Adsorption on Clean and CO Precovered Rh (111) Surfaces J. Chem. Phys. 2007, 127, 024705
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 024705
-
-
Yang, M.-M.1
Bao, X.-H.2
Li, W.-X.3
-
4
-
-
84862587306
-
A Density Functional Study of C1-C4 Alkyl Adsorption on Cu (111)
-
Montemore, M. M.; Medlin, J. W. A Density Functional Study of C1-C4 Alkyl Adsorption on Cu (111) J. Chem. Phys. 2012, 136, 204710
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 204710
-
-
Montemore, M.M.1
Medlin, J.W.2
-
5
-
-
84981753019
-
Hydrogénations et Déshydrogénations par Catalyse
-
Sabatier, P. Hydrogénations et Déshydrogénations par Catalyse Ber. Dtsch. Chem. Ges. 1911, 44, 1984-2001
-
(1911)
Ber. Dtsch. Chem. Ges.
, vol.44
, pp. 1984-2001
-
-
Sabatier, P.1
-
6
-
-
77949460685
-
Hyper-Volcano Surface for Oxygen Reduction Reactions over Noble Metals
-
Okamoto, Y.; Sugino, O. Hyper-Volcano Surface for Oxygen Reduction Reactions over Noble Metals J. Phys. Chem. C 2010, 114, 4473-4478
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 4473-4478
-
-
Okamoto, Y.1
Sugino, O.2
-
7
-
-
84864578642
-
A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies
-
Sutton, J. E.; Vlachos, D. G. A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies ACS Catal. 2012, 2, 1624-1634
-
(2012)
ACS Catal.
, vol.2
, pp. 1624-1634
-
-
Sutton, J.E.1
Vlachos, D.G.2
-
8
-
-
77951226489
-
Reactivity Theory of Transition-Metal Surfaces: A Brønsted-Evans- Polanyi Linear Activation Energy-Free-Energy Analysis
-
van Santen, R. A.; Neurock, M.; Shetty, S. G. Reactivity Theory of Transition-Metal Surfaces: A Brønsted-Evans-Polanyi Linear Activation Energy-Free-Energy Analysis Chem. Rev. 2010, 110, 2005-2048
-
(2010)
Chem. Rev.
, vol.110
, pp. 2005-2048
-
-
Van Santen, R.A.1
Neurock, M.2
Shetty, S.G.3
-
9
-
-
33645508964
-
Theoretical Surface Science and Catalysis: Calculations and Concepts
-
Hammer, B.; Nørskov, J. K. Theoretical Surface Science and Catalysis: Calculations and Concepts Adv. Catal. 2000, 45, 71-129
-
(2000)
Adv. Catal.
, vol.45
, pp. 71-129
-
-
Hammer, B.1
Nørskov, J.K.2
-
10
-
-
0031050308
-
Surface Electronic Structure and Reactivity of Transition and Noble Metals
-
Ruban, A.; Hammer, B.; Stoltze, P.; Skriver, H. L.; Nørskov, J. K. Surface Electronic Structure and Reactivity of Transition and Noble Metals J. Mol. Catal., A. 1997, 115, 421-429
-
(1997)
J. Mol. Catal., A.
, vol.115
, pp. 421-429
-
-
Ruban, A.1
Hammer, B.2
Stoltze, P.3
Skriver, H.L.4
Nørskov, J.K.5
-
11
-
-
2842617037
-
Localized Magnetic States in Metals
-
Anderson, P. W. Localized Magnetic States in Metals Phys. Rev. 1961, 124, 41-53
-
(1961)
Phys. Rev.
, vol.124
, pp. 41-53
-
-
Anderson, P.W.1
-
12
-
-
4243656226
-
Self-Consistent Model of Hydrogen Chemisorption
-
Newns, D. M. Self-Consistent Model of Hydrogen Chemisorption Phys. Rev. 1969, 178, 1123-1135
-
(1969)
Phys. Rev.
, vol.178
, pp. 1123-1135
-
-
Newns, D.M.1
-
14
-
-
84882496595
-
-
Nilsson, A. Pettersson, L. G. M. Nørskov, J. K. Elsevier: New York
-
Bligaard, T.; Nørskov, J. K. In Chemical Bonding at Surfaces and Interfaces; Nilsson, A.; Pettersson, L. G. M.; Nørskov, J. K., Eds.; Elsevier: New York, 2008; pp 255-321.
-
(2008)
Chemical Bonding at Surfaces and Interfaces
, pp. 255-321
-
-
Bligaard, T.1
Nørskov, J.K.2
-
15
-
-
11544320930
-
Effect of Strain on the Reactivity of Metal Surfaces
-
Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Effect of Strain on the Reactivity of Metal Surfaces Phys. Rev. Lett. 1998, 81, 2819-2822
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 2819-2822
-
-
Mavrikakis, M.1
Hammer, B.2
Nørskov, J.K.3
-
16
-
-
0001487210
-
Theoretical Analysis of Hydrogen Chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) Pseudomorphic Overlayers
-
Pallassana, V.; Neurock, M.; Hansen, L. B.; Hammer, B.; Nørskov, J. K. Theoretical Analysis of Hydrogen Chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) Pseudomorphic Overlayers Phys. Rev. B 1999, 60, 6146-6154
-
(1999)
Phys. Rev. B
, vol.60
, pp. 6146-6154
-
-
Pallassana, V.1
Neurock, M.2
Hansen, L.B.3
Hammer, B.4
Nørskov, J.K.5
-
17
-
-
65449181604
-
Tailoring the Reactivity of Bimetallic Overlayer and Surface Alloy Systems
-
Groß, A. Tailoring the Reactivity of Bimetallic Overlayer and Surface Alloy Systems J. Phys.: Condens. Matter 2009, 21, 084205
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 084205
-
-
Groß, A.1
-
18
-
-
53349153662
-
Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces
-
Fernández, E.; Moses, P.; Toftelund, A.; Hansen, H. A.; Martínez, J. I.; Abild-Pedersen, F.; Kleis, J.; Hinnemann, B.; Rossmeisl, J.; Bligaard, T.; Nørskov, J. K. Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces Angew. Chem. 2008, 47, 4683-4686
-
(2008)
Angew. Chem.
, vol.47
, pp. 4683-4686
-
-
Fernández, E.1
Moses, P.2
Toftelund, A.3
Hansen, H.A.4
Martínez, J.I.5
Abild-Pedersen, F.6
Kleis, J.7
Hinnemann, B.8
Rossmeisl, J.9
Bligaard, T.10
Nørskov, J.K.11
-
19
-
-
34547263439
-
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
-
Abild-Pedersen, F.; Greeley, J.; Studt, F.; Rossmeisl, J.; Munter, T. R.; Moses, P. G.; Skúlason, E.; Bligaard, T.; Nørskov, J. K. Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces Phys. Rev. Lett. 2007, 99, 016105
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 016105
-
-
Abild-Pedersen, F.1
Greeley, J.2
Studt, F.3
Rossmeisl, J.4
Munter, T.R.5
Moses, P.G.6
Skúlason, E.7
Bligaard, T.8
Nørskov, J.K.9
-
20
-
-
78649541815
-
Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals
-
Salciccioli, M.; Chen, Y.; Vlachos, D. G. Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals J. Phys. Chem. C 2010, 114, 20155-20166
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 20155-20166
-
-
Salciccioli, M.1
Chen, Y.2
Vlachos, D.G.3
-
21
-
-
69949179566
-
Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans-Polanyi Relations
-
Ferrin, P.; Simonetti, D.; Kandoi, S.; Kunkes, E.; Dumesic, J. A.; Nørskov, J. K.; Mavrikakis, M. Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans- Polanyi Relations J. Am. Chem. Soc. 2009, 131, 5809-5815
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 5809-5815
-
-
Ferrin, P.1
Simonetti, D.2
Kandoi, S.3
Kunkes, E.4
Dumesic, J.A.5
Nørskov, J.K.6
Mavrikakis, M.7
-
22
-
-
80054899737
-
Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces
-
Jones, G.; Studt, F.; Abild-Pedersen, F.; Nørskov, J. K.; Bligaard, T. Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces Chem. Eng. Sci. 2011, 66, 6318-6323
-
(2011)
Chem. Eng. Sci.
, vol.66
, pp. 6318-6323
-
-
Jones, G.1
Studt, F.2
Abild-Pedersen, F.3
Nørskov, J.K.4
Bligaard, T.5
-
23
-
-
84858436193
-
Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces
-
Calle-Vallejo, F.; Martínez, J. I.; García-Lastra, J. M.; Rossmeisl, J.; Koper, M. T. M. Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces Phys. Rev. Lett. 2012, 108, 116103
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 116103
-
-
Calle-Vallejo, F.1
Martínez, J.I.2
García-Lastra, J.M.3
Rossmeisl, J.4
Koper, M.T.M.5
-
24
-
-
0030190741
-
Efficiency of ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficiency of ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
25
-
-
12844286241
-
Ab Initio Molecular Dynamics for Liquid Metals
-
Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558-561
-
-
Kresse, G.1
Hafner, J.2
-
26
-
-
23244460838
-
Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation
-
Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Sing, D. J.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46, 6671-6687
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671-6687
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Sing, D.J.6
Fiolhais, C.7
-
27
-
-
25744460922
-
Projector Augmented-Wave Method
-
Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
28
-
-
33845283243
-
Relative Metal-Hydrogen, -Oxygen, -Nitrogen, and -Carbon Bond Strengths for Organoruthenium and Organoplatinum Compounds; Equilibrium Studies of CP*(PMe3)2RuX and (DPPE)MePtX Systems
-
Bryndza, H. E.; Fong, L. K.; Paciello, R. A.; Tam, W.; Bercaw, J. E. Relative Metal-Hydrogen, -Oxygen, -Nitrogen, and -Carbon Bond Strengths for Organoruthenium and Organoplatinum Compounds; Equilibrium Studies of CP*(PMe3)2RuX and (DPPE)MePtX Systems J. Am. Chem. Soc. 1987, 109, 1444-1456
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 1444-1456
-
-
Bryndza, H.E.1
Fong, L.K.2
Paciello, R.A.3
Tam, W.4
Bercaw, J.E.5
-
29
-
-
52649130847
-
Catalytic Reaction Energetics by Single Crystal Adsorption Calorimetry: Hydrocarbons on Pt (111)
-
Lytken, O.; Lew, W.; Campbell, C. T. Catalytic Reaction Energetics by Single Crystal Adsorption Calorimetry: Hydrocarbons on Pt (111) Chem. Soc. Rev. 2008, 37, 2172-2179
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 2172-2179
-
-
Lytken, O.1
Lew, W.2
Campbell, C.T.3
-
31
-
-
48749143623
-
The Importance of Orbital Overlap on the Structure and Stability of Organic Free Radicals
-
Hudson, R. F. The Importance of Orbital Overlap on the Structure and Stability of Organic Free Radicals J. Mol. Struct. 1983, 103, 153-162
-
(1983)
J. Mol. Struct.
, vol.103
, pp. 153-162
-
-
Hudson, R.F.1
-
32
-
-
0033553133
-
What Do the Kohn-Sham Orbitals and Eigenvalues Mean?
-
Stowasser, R.; Hoffmann, R. What Do the Kohn-Sham Orbitals and Eigenvalues Mean? J. Am. Chem. Soc. 1999, 121, 3414-3420
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 3414-3420
-
-
Stowasser, R.1
Hoffmann, R.2
-
33
-
-
0001616093
-
A Covalent Model for the Bonding of Adsorbed Hydrocarbon Fragments on the (111) Face of Platinum
-
Minot, C.; van Hove, M. A.; Somorjai, G. A. A Covalent Model for the Bonding of Adsorbed Hydrocarbon Fragments on the (111) Face of Platinum Surf. Sci. 1982, 127, 441-460
-
(1982)
Surf. Sci.
, vol.127
, pp. 441-460
-
-
Minot, C.1
Van Hove, M.A.2
Somorjai, G.A.3
-
35
-
-
84855602300
-
Predictive Structure-Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction
-
Xin, H.; Holewinski, A.; Linic, S. Predictive Structure-Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction ACS Catal. 2012, 2, 12-16
-
(2012)
ACS Catal.
, vol.2
, pp. 12-16
-
-
Xin, H.1
Holewinski, A.2
Linic, S.3
-
36
-
-
33845621535
-
Ambient Occlusion and Edge Cueing to Enhance Real Time Molecular Visualization
-
Tarni, M.; Cignoni, P.; Montani, C. Ambient Occlusion and Edge Cueing to Enhance Real Time Molecular Visualization IEEE Trans. Vis. Comput. Graphics 2006, 12, 1-8
-
(2006)
IEEE Trans. Vis. Comput. Graphics
, vol.12
, pp. 1-8
-
-
Tarni, M.1
Cignoni, P.2
Montani, C.3
-
37
-
-
0001696442
-
Vibrational Spectra of Hydrocarbons Adsorbed on Metals:: Part II. Adsorbed Acyclic Alkynes and Alkanes, Cyclic Hydrocarbons Including Aromatics, and Surface Hydrocarbon Groups Derived from the Decomposition of Alkyl Halides, etc
-
Sheppard, N.; de la Cruz, C. Vibrational Spectra of Hydrocarbons Adsorbed on Metals:: Part II. Adsorbed Acyclic Alkynes and Alkanes, Cyclic Hydrocarbons Including Aromatics, and Surface Hydrocarbon Groups Derived from the Decomposition of Alkyl Halides, etc Adv. Catal. 1998, 42, 181-313
-
(1998)
Adv. Catal.
, vol.42
, pp. 181-313
-
-
Sheppard, N.1
De La Cruz, C.2
-
38
-
-
0034825202
-
Softened C-H Modes of Adsorbed Methyl and their Implications for Dehydrogenation: An ab Initio Study
-
Michaelides, A.; Hu, P. Softened C-H Modes of Adsorbed Methyl and their Implications for Dehydrogenation: An ab Initio Study J. Chem. Phys. 2001, 114, 2523-2526
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 2523-2526
-
-
Michaelides, A.1
Hu, P.2
-
40
-
-
0001722316
-
C-H Vibrational Mode-Softening in Alkyl Groups Bound to Cu (111)
-
Lin, J.-L.; Bent, B. E. C-H Vibrational Mode-Softening in Alkyl Groups Bound to Cu (111) Chem. Phys. Lett. 1992, 194, 208-212
-
(1992)
Chem. Phys. Lett.
, vol.194
, pp. 208-212
-
-
Lin, J.-L.1
Bent, B.E.2
-
41
-
-
80051899062
-
Ab Initio Calculations of the Reaction Pathways for Methane Decomposition over the Cu (111) Surface
-
Gajewski, G.; Pao, C.-W. Ab Initio Calculations of the Reaction Pathways for Methane Decomposition over the Cu (111) Surface J. Chem. Phys. 2011, 135, 064707
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 064707
-
-
Gajewski, G.1
Pao, C.-W.2
-
42
-
-
45949125171
-
The Chemisorption of Methyl Halides (Cl, Br and I) on Pt (111)
-
Henderson, M.; Mitchell, G. E.; White, J. M. The Chemisorption of Methyl Halides (Cl, Br and I) on Pt (111) Surf. Sci. Lett. 1987, 184, L325-L331
-
(1987)
Surf. Sci. Lett.
, vol.184
-
-
Henderson, M.1
Mitchell, G.E.2
White, J.M.3
-
43
-
-
77949305581
-
Density Functional Study of the Chemisorption of C1, C2 and C3 Intermediates in Propane Dissociation on Pt (111)
-
Yang, M.-L.; Zhu, Y.-A.; Fan, C.; Sui, Z.-J.; Chen, D.; Zhou, X.-G. Density Functional Study of the Chemisorption of C1, C2 and C3 Intermediates in Propane Dissociation on Pt (111) J. Mol. Catal., A 2010, 321, 42-49
-
(2010)
J. Mol. Catal., A
, vol.321
, pp. 42-49
-
-
Yang, M.-L.1
Zhu, Y.-A.2
Fan, C.3
Sui, Z.-J.4
Chen, D.5
Zhou, X.-G.6
-
44
-
-
1542325678
-
The Structure and Chemistry of CH and CH Radicals Adsorbed on Ni (111)
-
Yang, Q. Y.; Maynard, K.; Johnson, A.; Ceyer, S. The Structure and Chemistry of CH and CH Radicals Adsorbed on Ni (111) J. Chem. Phys. 1995, 102, 7734-7749
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 7734-7749
-
-
Yang, Q.Y.1
Maynard, K.2
Johnson, A.3
Ceyer, S.4
-
46
-
-
0000061135
-
C-O Bond Formation by Direct Addition of Methyl Radicals to Surface Oxygen on Rh(111)
-
Bol, C. W. J.; Friend, C. M. C-O Bond Formation by Direct Addition of Methyl Radicals to Surface Oxygen on Rh(111) J. Am. Chem. Soc. 1995, 117, 8053-8054
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 8053-8054
-
-
Bol, C.W.J.1
Friend, C.M.2
-
47
-
-
77952039017
-
Some Understanding of Fischer-Tropsch Synthesis from Density Functional Theory Calculations
-
Cheng, J.; Hu, P.; Ellis, P.; French, S.; Kelly, G.; Lok, C. M. Some Understanding of Fischer-Tropsch Synthesis from Density Functional Theory Calculations Top. Catal. 2010, 53, 326-337
-
(2010)
Top. Catal.
, vol.53
, pp. 326-337
-
-
Cheng, J.1
Hu, P.2
Ellis, P.3
French, S.4
Kelly, G.5
Lok, C.M.6
-
48
-
-
65049089494
-
Generation of Light Hydrocarbons through Fischer-Tropsch Synthesis: Identification of Potentially Dominant Catalytic Pathways via the Graph-Theoretic Method and Energetic Analysis
-
Lin, Y.; Fan, L.; Shafie, S.; Bertók, B.; Friedler, F. Generation of Light Hydrocarbons through Fischer-Tropsch Synthesis: Identification of Potentially Dominant Catalytic Pathways via the Graph-Theoretic Method and Energetic Analysis Comput. Chem. Eng. 2009, 33, 1182-1186
-
(2009)
Comput. Chem. Eng.
, vol.33
, pp. 1182-1186
-
-
Lin, Y.1
Fan, L.2
Shafie, S.3
Bertók, B.4
Friedler, F.5
-
49
-
-
77953557006
-
Communications: Exceptions to the d-Band Model of Chemisorption on Metal Surfaces: The Dominant Role of Repulsion between Adsorbate States and Metal d-States
-
Xin, H.; Linic, S. Communications: Exceptions to the d-Band Model of Chemisorption on Metal Surfaces: The Dominant Role of Repulsion Between Adsorbate States and Metal d-States J. Chem. Phys. 2010, 132, 221101
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 221101
-
-
Xin, H.1
Linic, S.2
|