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Volumn 119, Issue 34, 2015, Pages 19832-19846

Trends in the Reactivity of Molecular O2 with Copper Clusters: Influence of Size and Shape

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; CATALYST ACTIVITY; MORPHOLOGY;

EID: 84940537385     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b05023     Document Type: Article
Times cited : (67)

References (73)
  • 1
    • 51149101216 scopus 로고    scopus 로고
    • Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO oxidation
    • Herzing, A. A.; Kiely, C. J.; Carley, A. F.; Landon, P.; Hutchings, G. J. Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO oxidation Science 2008, 321, 1331-1332 10.1126/science.1159639
    • (2008) Science , vol.321 , pp. 1331-1332
    • Herzing, A.A.1    Kiely, C.J.2    Carley, A.F.3    Landon, P.4    Hutchings, G.J.5
  • 2
    • 69249164580 scopus 로고    scopus 로고
    • Size-Specific Activity of Pt Clusters Enhances Oxygen Reduction Reaction
    • Yamamoto, K.; Imaoka, T.; Chun, W. J.; Enoki, O.; Katoh, H.; Takenaga, M.; Sonoi, A. Size-Specific Activity of Pt Clusters Enhances Oxygen Reduction Reaction Nat. Chem. 2009, 1, 397-402 10.1038/nchem.288
    • (2009) Nat. Chem. , vol.1 , pp. 397-402
    • Yamamoto, K.1    Imaoka, T.2    Chun, W.J.3    Enoki, O.4    Katoh, H.5    Takenaga, M.6    Sonoi, A.7
  • 4
    • 84871036371 scopus 로고    scopus 로고
    • Small Gold Clusters Formed in Solution Give Reaction Turnover Numbers of 10(7) at Room Temperature
    • Oliver-Meseguer, J.; Cabrero-Antonino, J. R.; Dominguez, I.; Leyva-Perez, A.; Corma, A. Small Gold Clusters Formed in Solution Give Reaction Turnover Numbers of 10(7) at Room Temperature Science 2012, 338, 1452-1455 10.1126/science.1227813
    • (2012) Science , vol.338 , pp. 1452-1455
    • Oliver-Meseguer, J.1    Cabrero-Antonino, J.R.2    Dominguez, I.3    Leyva-Perez, A.4    Corma, A.5
  • 6
    • 79952018444 scopus 로고    scopus 로고
    • Aerobic Oxidation of Cyclohexane Catalyzed by Size-Controlled Au Clusters on Hydroxyapatite: Size Effect in the Sub-2 nm Regime
    • Liu, Y.; Tsunoyama, H.; Akita, T.; Xie, S.; Tsukuda, T. Aerobic Oxidation of Cyclohexane Catalyzed by Size-Controlled Au Clusters on Hydroxyapatite: Size Effect in the Sub-2 nm Regime ACS Catal. 2011, 1, 2-6 10.1021/cs100043j
    • (2011) ACS Catal. , vol.1 , pp. 2-6
    • Liu, Y.1    Tsunoyama, H.2    Akita, T.3    Xie, S.4    Tsukuda, T.5
  • 10
    • 12344293427 scopus 로고    scopus 로고
    • Charging Effects on Bonding and Catalyzed Oxidation of CO on Au-8 Clusters on MgO
    • Yoon, B.; Hakkinen, H.; Landman, U.; Worz, A. S.; Antonietti, J. M.; Abbet, S.; Judai, K.; Heiz, U. Charging Effects on Bonding and Catalyzed Oxidation of CO on Au-8 Clusters on MgO Science 2005, 307, 403-407 10.1126/science.1104168
    • (2005) Science , vol.307 , pp. 403-407
    • Yoon, B.1    Hakkinen, H.2    Landman, U.3    Worz, A.S.4    Antonietti, J.M.5    Abbet, S.6    Judai, K.7    Heiz, U.8
  • 12
    • 77950294262 scopus 로고    scopus 로고
    • Quantum Size Effects in Ambient CO Oxidation Catalysed by Ligand-Protected Gold Clusters
    • Lopez-Acevedo, O.; Kacprzak, K. A.; Akola, J.; Hakkinen, H. Quantum Size Effects in Ambient CO Oxidation Catalysed by Ligand-Protected Gold Clusters Nat. Chem. 2010, 2, 329-334 10.1038/nchem.589
    • (2010) Nat. Chem. , vol.2 , pp. 329-334
    • Lopez-Acevedo, O.1    Kacprzak, K.A.2    Akola, J.3    Hakkinen, H.4
  • 14
    • 80055006391 scopus 로고    scopus 로고
    • Catalytic Activities of Subnanometer Gold Clusters (Au-16-Au-18, Au-20, and Au-27-Au-35) for CO Oxidation
    • Gao, Y.; Shao, N.; Pei, Y.; Chen, Z.; Zeng, X. C. Catalytic Activities of Subnanometer Gold Clusters (Au-16-Au-18, Au-20, and Au-27-Au-35) for CO Oxidation ACS Nano 2011, 5, 7818-7829 10.1021/nn201817b
    • (2011) ACS Nano , vol.5 , pp. 7818-7829
    • Gao, Y.1    Shao, N.2    Pei, Y.3    Chen, Z.4    Zeng, X.C.5
  • 15
    • 84896532137 scopus 로고    scopus 로고
    • Theoretical and Experimental Insights into the Origin of the Catalytic Activity of Subnanometric Gold Clusters: Attempts to Predict Reactivity with Clusters and Nanoparticles of Gold
    • Boronat, M.; Leyva-Perez, A.; Corma, A. Theoretical and Experimental Insights into the Origin of the Catalytic Activity of Subnanometric Gold Clusters: Attempts to Predict Reactivity with Clusters and Nanoparticles of Gold Acc. Chem. Res. 2014, 47, 834-844 10.1021/ar400068w
    • (2014) Acc. Chem. Res. , vol.47 , pp. 834-844
    • Boronat, M.1    Leyva-Perez, A.2    Corma, A.3
  • 16
    • 29144439955 scopus 로고    scopus 로고
    • Quasi-Homogeneous Methanol Synthesis over Highly Active Copper Nanoparticles
    • Vukojevic, S.; Trapp, O.; Grunwaldt, J. D.; Kiener, C.; Schuth, F. Quasi-Homogeneous Methanol Synthesis over Highly Active Copper Nanoparticles Angew. Chem., Int. Ed. 2005, 44, 7978-7981 10.1002/anie.200503169
    • (2005) Angew. Chem., Int. Ed. , vol.44 , pp. 7978-7981
    • Vukojevic, S.1    Trapp, O.2    Grunwaldt, J.D.3    Kiener, C.4    Schuth, F.5
  • 17
    • 84907809093 scopus 로고    scopus 로고
    • Cu Nanoparticles Inlaid Mesoporous Al2O3 As a High-Performance Bifunctional Catalyst for Ethanol Synthesis via Dimethyl Oxalate Hydrogenation
    • Zhu, Y.; Kong, X.; Li, X.; Ding, G.; Zhu, Y.; Li, Y.-W. Cu Nanoparticles Inlaid Mesoporous Al2O3 As a High-Performance Bifunctional Catalyst for Ethanol Synthesis via Dimethyl Oxalate Hydrogenation ACS Catal. 2014, 4, 3612-3620 10.1021/cs5009283
    • (2014) ACS Catal. , vol.4 , pp. 3612-3620
    • Zhu, Y.1    Kong, X.2    Li, X.3    Ding, G.4    Zhu, Y.5    Li, Y.-W.6
  • 19
    • 83755162443 scopus 로고    scopus 로고
    • Formation of C-C and C-O Bonds and Oxygen Removal in Reactions of Alkanediols, Alkanols and Alkanals on Copper Catalysts
    • Sad, M. E.; Neurock, M.; Iglesia, E. Formation of C-C and C-O Bonds and Oxygen Removal in Reactions of Alkanediols, Alkanols and Alkanals on Copper Catalysts J. Am. Chem. Soc. 2011, 133, 20384-20398 10.1021/ja207551f
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 20384-20398
    • Sad, M.E.1    Neurock, M.2    Iglesia, E.3
  • 20
    • 79551498231 scopus 로고    scopus 로고
    • Permanent Alkene Selectivity Enhancement in Copper-Catalyzed Propyne Hydrogenation by Temporary CO Supply
    • Bridier, B.; Hevia, M. A. G.; Lopez, N.; Perez-Ramirez, J. Permanent Alkene Selectivity Enhancement in Copper-Catalyzed Propyne Hydrogenation by Temporary CO Supply J. Catal. 2011, 278, 167-172 10.1016/j.jcat.2010.11.024
    • (2011) J. Catal. , vol.278 , pp. 167-172
    • Bridier, B.1    Hevia, M.A.G.2    Lopez, N.3    Perez-Ramirez, J.4
  • 21
    • 84899486343 scopus 로고    scopus 로고
    • Electroreduction of Carbon Monoxide to Liquid Fuel on Oxide-Derived Nanocrystalline Copper
    • Li, C. W.; Ciston, J.; Kanan, M. W. Electroreduction of Carbon Monoxide to Liquid Fuel on Oxide-Derived Nanocrystalline Copper Nature 2014, 508, 504-507 10.1038/nature13249
    • (2014) Nature , vol.508 , pp. 504-507
    • Li, C.W.1    Ciston, J.2    Kanan, M.W.3
  • 22
    • 84873387270 scopus 로고    scopus 로고
    • Dendrimer-Encapsulated Copper Cluster as a Chemoselective and Regenerable Hydrogenation Catalyst
    • Maity, P.; Yamazoe, S.; Tsukuda, T. Dendrimer-Encapsulated Copper Cluster as a Chemoselective and Regenerable Hydrogenation Catalyst ACS Catal. 2013, 3, 182-185 10.1021/cs3007318
    • (2013) ACS Catal. , vol.3 , pp. 182-185
    • Maity, P.1    Yamazoe, S.2    Tsukuda, T.3
  • 23
    • 84863677011 scopus 로고    scopus 로고
    • One-Pot Synthesis and Characterization of Subnanometre-Size Benzotriazolate Protected Copper Clusters
    • Salorinne, K.; Chen, X.; Troff, R. W.; Nissinen, M.; Häkkinen, H. One-Pot Synthesis and Characterization of Subnanometre-Size Benzotriazolate Protected Copper Clusters Nanoscale 2012, 4, 4095-4098 10.1039/c2nr30444a
    • (2012) Nanoscale , vol.4 , pp. 4095-4098
    • Salorinne, K.1    Chen, X.2    Troff, R.W.3    Nissinen, M.4    Häkkinen, H.5
  • 24
    • 84911876988 scopus 로고    scopus 로고
    • Copper Clusters as Novel Fluorescent Probes for the Detection and Photocatalytic Elimination of Lead Ions
    • Vilar-Vidal, N.; Rivas, J.; López-Quintela, M. A. Copper Clusters as Novel Fluorescent Probes for the Detection and Photocatalytic Elimination of Lead Ions Phys. Chem. Chem. Phys. 2014, 16, 26427-26430 10.1039/C4CP02148G
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 26427-26430
    • Vilar-Vidal, N.1    Rivas, J.2    López-Quintela, M.A.3
  • 25
    • 84924295963 scopus 로고    scopus 로고
    • The Role of Charge States in the Atomic Structure of Cu-n and Pt-n (n = 2-14 atoms) Clusters: A DFT Investigation
    • Chaves, A. S.; Rondina, G. G.; Piotrowski, M. J.; Tereshchuk, P.; Da Silva, J. L. F. The Role of Charge States in the Atomic Structure of Cu-n and Pt-n (n = 2-14 atoms) Clusters: A DFT Investigation J. Phys. Chem. A 2014, 118, 10813-10821 10.1021/jp508220h
    • (2014) J. Phys. Chem. A , vol.118 , pp. 10813-10821
    • Chaves, A.S.1    Rondina, G.G.2    Piotrowski, M.J.3    Tereshchuk, P.4    Da Silva, J.L.F.5
  • 28
    • 70449368984 scopus 로고    scopus 로고
    • Comprehensive Study of Sodium, Copper and Silver Clusters over a Wide Range of Sizes 2 ≤ N ≤ 75
    • Itoh, M.; Kumar, V.; Adschiri, T.; Kawazoe, Y. Comprehensive Study of Sodium, Copper and Silver Clusters over a Wide Range of Sizes 2 ≤ N ≤ 75. J. Chem. Phys. 2009, 131, 174510-174510-19.
    • (2009) J. Chem. Phys. , vol.131 , pp. 174510-17451019
    • Itoh, M.1    Kumar, V.2    Adschiri, T.3    Kawazoe, Y.4
  • 30
    • 33646377424 scopus 로고    scopus 로고
    • Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1-9)
    • Poater, A.; Duran, M.; Jaque, P.; Toro-Labbe, A.; Sola, M. Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1-9) J. Phys. Chem. B 2006, 110, 6526-6536 10.1021/jp054690a
    • (2006) J. Phys. Chem. B , vol.110 , pp. 6526-6536
    • Poater, A.1    Duran, M.2    Jaque, P.3    Toro-Labbe, A.4    Sola, M.5
  • 31
    • 38749083877 scopus 로고    scopus 로고
    • Theoretical Study of the Adsorption of Carbon Monoxide on Small Copper Clusters
    • Padilla-Campos, L. Theoretical Study of the Adsorption of Carbon Monoxide on Small Copper Clusters J. Mol. Struct.: THEOCHEM 2008, 851, 15-21 10.1016/j.theochem.2007.10.027
    • (2008) J. Mol. Struct.: THEOCHEM , vol.851 , pp. 15-21
    • Padilla-Campos, L.1
  • 32
    • 24944467333 scopus 로고    scopus 로고
    • Theoretical Study of the Interaction of Molecular Oxygen with Copper Clusters
    • Florez, E.; Tiznado, W.; Mondragón, F.; Fuentealba, P. Theoretical Study of the Interaction of Molecular Oxygen with Copper Clusters J. Phys. Chem. A 2005, 109, 7815-7821 10.1021/jp052245+
    • (2005) J. Phys. Chem. A , vol.109 , pp. 7815-7821
    • Florez, E.1    Tiznado, W.2    Mondragón, F.3    Fuentealba, P.4
  • 33
    • 34250814438 scopus 로고    scopus 로고
    • Theoretical Investigation of the Adsorption of Oxygen on Small Copper Clusters
    • Padilla-Campos, L. Theoretical Investigation of the Adsorption of Oxygen on Small Copper Clusters J. Mol. Struct.: THEOCHEM 2007, 815, 63-69 10.1016/j.theochem.2007.03.018
    • (2007) J. Mol. Struct.: THEOCHEM , vol.815 , pp. 63-69
    • Padilla-Campos, L.1
  • 34
    • 79961236983 scopus 로고    scopus 로고
    • Theoretical Investigation of Adsorption of Molecular Oxygen on Small Copper Clusters
    • Yuan, X.; Liu, L.; Wang, X.; Yang, M.; Jackson, K. A.; Jellinek, J. Theoretical Investigation of Adsorption of Molecular Oxygen on Small Copper Clusters J. Phys. Chem. A 2011, 115, 8705-8712 10.1021/jp200125t
    • (2011) J. Phys. Chem. A , vol.115 , pp. 8705-8712
    • Yuan, X.1    Liu, L.2    Wang, X.3    Yang, M.4    Jackson, K.A.5    Jellinek, J.6
  • 35
    • 84906269395 scopus 로고    scopus 로고
    • Understanding the Stability and Electronic and Adsorption Properties of Subnanometer Group XI Monometallic and Bimetallic Catalysts
    • Austin, N.; Mpourmpakis, G. Understanding the Stability and Electronic and Adsorption Properties of Subnanometer Group XI Monometallic and Bimetallic Catalysts J. Phys. Chem. C 2014, 118, 18521-18528 10.1021/jp504015a
    • (2014) J. Phys. Chem. C , vol.118 , pp. 18521-18528
    • Austin, N.1    Mpourmpakis, G.2
  • 36
    • 18144373147 scopus 로고    scopus 로고
    • Evolution of Small Copper Clusters and Dissociative Chemisorption of Hydrogen
    • Guvelioglu, G. H.; Ma, P.; He, X.; Forrey, R. C.; Cheng, H. Evolution of Small Copper Clusters and Dissociative Chemisorption of Hydrogen Phys. Rev. Lett. 2005, 94, 026103-026103-4 10.1103/PhysRevLett.94.026103
    • (2005) Phys. Rev. Lett. , vol.94 , pp. 026103-0261034
    • Guvelioglu, G.H.1    Ma, P.2    He, X.3    Forrey, R.C.4    Cheng, H.5
  • 39
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 40
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 41
    • 0000089238 scopus 로고    scopus 로고
    • Linear Scaling Density Functional Calculations with Gaussian Orbitals
    • Scuseria, G. E. Linear Scaling Density Functional Calculations with Gaussian Orbitals J. Phys. Chem. A 1999, 103, 4782-4790 10.1021/jp990629s
    • (1999) J. Phys. Chem. A , vol.103 , pp. 4782-4790
    • Scuseria, G.E.1
  • 42
    • 70549084886 scopus 로고    scopus 로고
    • Density Functional Theory for Transition Metals and Transition Metal Chemistry
    • Cramer, C. J.; Truhlar, D. G. Density Functional Theory for Transition Metals and Transition Metal Chemistry Phys. Chem. Chem. Phys. 2009, 11, 10757-10816 10.1039/b907148b
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 10757-10816
    • Cramer, C.J.1    Truhlar, D.G.2
  • 43
    • 84862907865 scopus 로고    scopus 로고
    • Challenges for Density Functional Theory
    • Cohen, A. J.; Mori-Sanchez, P.; Yang, W. T. Challenges for Density Functional Theory Chem. Rev. 2012, 112, 289-320 10.1021/cr200107z
    • (2012) Chem. Rev. , vol.112 , pp. 289-320
    • Cohen, A.J.1    Mori-Sanchez, P.2    Yang, W.T.3
  • 45
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for ab initio Total-Energy Calculations Using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 46
    • 0011236321 scopus 로고    scopus 로고
    • From Ultrasoft Pseudopotential to the Projector Augmented-Wave Method
    • Kresse, G.; Joubert, D. From Ultrasoft Pseudopotential to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 47
    • 34547761309 scopus 로고    scopus 로고
    • On the Activation of Molecular Hydrogen by Gold: A Theoretical Approximation to the Nature of Potential Active Sites
    • Corma, A.; Boronat, M.; González, S.; Illas, F. On the Activation of Molecular Hydrogen by Gold: A Theoretical Approximation to the Nature of Potential Active Sites Chem. Commun. 2007, 32, 3371-3373 10.1039/b708468d
    • (2007) Chem. Commun. , vol.32 , pp. 3371-3373
    • Corma, A.1    Boronat, M.2    González, S.3    Illas, F.4
  • 48
    • 67649255775 scopus 로고    scopus 로고
    • Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces
    • Jiang, T.; Mowbray, D. J.; Dobrin, S.; Falsig, H.; Hvolbæk, B.; Bligaard, T.; Nørskov, J. K. Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces J. Phys. Chem. C 2009, 113, 10548-10553 10.1021/jp811185g
    • (2009) J. Phys. Chem. C , vol.113 , pp. 10548-10553
    • Jiang, T.1    Mowbray, D.J.2    Dobrin, S.3    Falsig, H.4    Hvolbæk, B.5    Bligaard, T.6    Nørskov, J.K.7
  • 49
    • 84899792013 scopus 로고    scopus 로고
    • Making C-C Bonds with Gold Catalysts: A Theoretical Study of the Influence of Gold Particle Size on the Dissociation of the C-X Bond in Aryl Halides
    • Boronat, M.; López-Ausens, T.; Corma, A. Making C-C Bonds with Gold Catalysts: A Theoretical Study of the Influence of Gold Particle Size on the Dissociation of the C-X Bond in Aryl Halides J. Phys. Chem. C 2014, 118, 9018-9029 10.1021/jp500806w
    • (2014) J. Phys. Chem. C , vol.118 , pp. 9018-9029
    • Boronat, M.1    López-Ausens, T.2    Corma, A.3
  • 51
    • 50149093649 scopus 로고    scopus 로고
    • Ab-initio Simulations of Materials using VASP: Density Functional Theory and beyond
    • Hafner, J. Ab-initio Simulations of Materials using VASP: Density Functional Theory and beyond J. Comput. Chem. 2008, 29, 2044-2078 10.1002/jcc.21057
    • (2008) J. Comput. Chem. , vol.29 , pp. 2044-2078
    • Hafner, J.1
  • 52
    • 0033963034 scopus 로고    scopus 로고
    • Molden: A Pre- and Post-Processing Program for Molecular and Electronic Structures
    • Schaftenaar, G.; Noordik, J. H. Molden: a Pre- and Post-Processing Program for Molecular and Electronic Structures J. Comput.-Aided Mol. Des. 2000, 14, 123-134 10.1023/A:1008193805436
    • (2000) J. Comput.-Aided Mol. Des. , vol.14 , pp. 123-134
    • Schaftenaar, G.1    Noordik, J.H.2
  • 55
    • 33645898818 scopus 로고
    • Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy
    • Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 45, 13244-13249 10.1103/PhysRevB.45.13244
    • (1992) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 56
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A: At., Mol., Opt. Phys. , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 57
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 58
    • 2442617487 scopus 로고
    • Self-Consistent Molecular Orbital Methods. 21. Small Split-Valence Basis Sets for First-Row Elements
    • Binkley, J. S.; Pople, J. A.; Hehre, W. J. Self-Consistent Molecular Orbital Methods. 21. Small Split-Valence Basis Sets for First-Row Elements J. Am. Chem. Soc. 1980, 102, 939-947 10.1021/ja00523a008
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 939-947
    • Binkley, J.S.1    Pople, J.A.2    Hehre, W.J.3
  • 59
    • 0005867244 scopus 로고
    • Gaussian Basis Set for Molecular Wavefunctions containing Third-Row Atoms
    • Wachters, A. J. H. Gaussian Basis Set for Molecular Wavefunctions containing Third-Row Atoms J. Chem. Phys. 1970, 52, 1033-1036 10.1063/1.1673095
    • (1970) J. Chem. Phys. , vol.52 , pp. 1033-1036
    • Wachters, A.J.H.1
  • 60
    • 10144223417 scopus 로고
    • Gaussian Basis Sets for Molecular Calculations - Representation of 3D Orbitals in Transition-Metal Atoms
    • Hay, P. J. Gaussian Basis Sets for Molecular Calculations-Representation of 3D Orbitals in Transition-Metal Atoms J. Chem. Phys. 1977, 66, 4377-4384 10.1063/1.433731
    • (1977) J. Chem. Phys. , vol.66 , pp. 4377-4384
    • Hay, P.J.1
  • 61
    • 33745770836 scopus 로고
    • Ab Initio Effective Core Potentials for Molecular Calculations -Potentials for the Transition-Metal Atoms Sc to Hg
    • Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations -Potentials for the Transition-Metal Atoms Sc to Hg J. Chem. Phys. 1985, 82, 270-283 10.1063/1.448799
    • (1985) J. Chem. Phys. , vol.82 , pp. 270-283
    • Hay, P.J.1    Wadt, W.R.2
  • 62
    • 27344448074 scopus 로고
    • Ab Initio Effective Core Potentials for Molecular Calculations - Potentials for K to Au including the Outermost Core Orbitals
    • Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations-Potentials for K to Au including the Outermost Core Orbitals J. Chem. Phys. 1985, 82, 299-310 10.1063/1.448975
    • (1985) J. Chem. Phys. , vol.82 , pp. 299-310
    • Hay, P.J.1    Wadt, W.R.2
  • 63
    • 26244461462 scopus 로고    scopus 로고
    • Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy
    • Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305 10.1039/b508541a
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 64
    • 33644589017 scopus 로고    scopus 로고
    • Accurate Coulomb-Fitting Basis Sets for H to Rn
    • Weigend, F. Accurate Coulomb-Fitting Basis Sets for H to Rn Phys. Chem. Chem. Phys. 2006, 8, 1057-1065 10.1039/b515623h
    • (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1057-1065
    • Weigend, F.1
  • 65
    • 0000327364 scopus 로고    scopus 로고
    • A Dimer Method for Finding Saddle Points on High Dimensional Potential Surfaces Using only First Derivatives
    • Henkelman, G.; Jónsson, H. A Dimer Method for Finding Saddle Points on High Dimensional Potential Surfaces Using only First Derivatives J. Chem. Phys. 1999, 111, 7010-7022 10.1063/1.480097
    • (1999) J. Chem. Phys. , vol.111 , pp. 7010-7022
    • Henkelman, G.1    Jónsson, H.2
  • 66
    • 29244462339 scopus 로고    scopus 로고
    • Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Improved Dimer Method and Partitioned Rational Function Optimization Method
    • Heyden, A.; Bell, A. T.; Keil, F. J. Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Improved Dimer Method and Partitioned Rational Function Optimization Method J. Chem. Phys. 2005, 123, 224101-224114 10.1063/1.2104507
    • (2005) J. Chem. Phys. , vol.123 , pp. 224101-224114
    • Heyden, A.1    Bell, A.T.2    Keil, F.J.3
  • 68
    • 84890021933 scopus 로고
    • Calculation of Small Molecular Interactions by Differences of Separate Total Energies - Some Procedures with Reduced Errors
    • Boys, S. F.; Bernardi, F. Calculation of Small Molecular Interactions by Differences of Separate Total Energies-Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553 10.1080/00268977000101561
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 69
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 70
    • 77956308605 scopus 로고    scopus 로고
    • Oxygen Activation on Gold Nanoparticles: Separating the Influence of Particle Size, Particle Shape and Support Interaction
    • Boronat, M.; Corma, A. Oxygen Activation on Gold Nanoparticles: Separating the Influence of Particle Size, Particle Shape and Support Interaction Dalton Trans. 2010, 39, 8538-8546 10.1039/c002280b
    • (2010) Dalton Trans. , vol.39 , pp. 8538-8546
    • Boronat, M.1    Corma, A.2
  • 71
    • 82255162630 scopus 로고    scopus 로고
    • Molecular Approaches to Catalysis. Naked Gold Nanoparticles as Quasi-Molecular Catalysts for Green Processes
    • Boronat, M.; Corma, A. Molecular Approaches to Catalysis. Naked Gold Nanoparticles as Quasi-Molecular Catalysts for Green Processes J. Catal. 2011, 284, 138-147 10.1016/j.jcat.2011.09.010
    • (2011) J. Catal. , vol.284 , pp. 138-147
    • Boronat, M.1    Corma, A.2
  • 72
    • 84911948096 scopus 로고    scopus 로고
    • 2 Mixtures over Silver Catalysts: Theoretical Insights into the Role of Particle Size
    • 2 Mixtures over Silver Catalysts: Theoretical Insights into the Role of Particle Size Phys. Chem. Chem. Phys. 2014, 16, 26600-26612 10.1039/C4CP02198C
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 26600-26612
    • Boronat, M.1    Pulido, A.2    Concepción, P.3    Corma, A.4
  • 73
    • 79952194004 scopus 로고    scopus 로고
    • Origin of the Size Dependence of Au Nanoparticles Toward Molecular Oxygen Dissociation
    • Roldán, A.; Ricart, J. M.; Illas, F. Origin of the Size Dependence of Au Nanoparticles Toward Molecular Oxygen Dissociation Theor. Chem. Acc. 2011, 128, 675-681 10.1007/s00214-010-0806-7
    • (2011) Theor. Chem. Acc. , vol.128 , pp. 675-681
    • Roldán, A.1    Ricart, J.M.2    Illas, F.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.