메뉴 건너뛰기




Volumn 119, Issue 9, 2015, Pages 4959-4966

Mechanistic insights into CO2 activation via reverse water - Gas shift on metal surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BINDING ENERGY; CARBON DIOXIDE; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; DISSOCIATION; METALS; OXYGEN; SURFACE REACTIONS;

EID: 84924197780     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp512962c     Document Type: Article
Times cited : (166)

References (44)
  • 1
    • 0034626765 scopus 로고    scopus 로고
    • Acceleration of Global Warming due to Carbon-Cycle Feedbacks in a Coupled Climate Model
    • Cox, P. M.; Betts, R. A.; Jones, C. D.; Spall, S. A.; Totterdell, I. J. Acceleration of Global Warming due to Carbon-Cycle Feedbacks in a Coupled Climate Model Nature 2000, 408, 184-187
    • (2000) Nature , vol.408 , pp. 184-187
    • Cox, P.M.1    Betts, R.A.2    Jones, C.D.3    Spall, S.A.4    Totterdell, I.J.5
  • 2
    • 33744823847 scopus 로고    scopus 로고
    • 2 for Sustainable Development Involving Energy, Catalysis, Adsorption and Chemical Processing
    • 2 for Sustainable Development Involving Energy, Catalysis, Adsorption and Chemical Processing Catal. Today 2006, 115, 2-32
    • (2006) Catal. Today , vol.115 , pp. 2-32
    • Song, C.1
  • 3
    • 64649106887 scopus 로고    scopus 로고
    • Chemical Recycling of Carbon Dioxide to Methanol and Dimethyl Ether: From Greenhouse Gas to Renewable, Environmentally Carbon Neutral Fuels and Synthetic Hydrocarbons
    • Olah, G. A.; Goeppert, A.; Prakash, G. K. S. Chemical Recycling of Carbon Dioxide to Methanol and Dimethyl Ether: From Greenhouse Gas to Renewable, Environmentally Carbon Neutral Fuels and Synthetic Hydrocarbons J. Org. Chem. 2009, 74, 487-498
    • (2009) J. Org. Chem. , vol.74 , pp. 487-498
    • Olah, G.A.1    Goeppert, A.2    Prakash, G.K.S.3
  • 4
    • 84894201091 scopus 로고    scopus 로고
    • Optimal Use of Power-to-Gas Energy Storage Systems in an 85% Renewable Energy Scenario
    • Jentsch, M.; Trost, T.; Sterner, M. Optimal Use of Power-to-Gas Energy Storage Systems in an 85% Renewable Energy Scenario Energy Procedia 2014, 46, 254-261
    • (2014) Energy Procedia , vol.46 , pp. 254-261
    • Jentsch, M.1    Trost, T.2    Sterner, M.3
  • 6
    • 0038374108 scopus 로고    scopus 로고
    • 2 over Nickel Catalysts on Rice Husk Ash-Alumina Prepared by Incipient Wetness Impregnation
    • 2 over Nickel Catalysts on Rice Husk Ash-Alumina Prepared by Incipient Wetness Impregnation Appl. Catal., A 2003, 247, 309-320
    • (2003) Appl. Catal., A , vol.247 , pp. 309-320
    • Chang, F.-W.1    Kuo, M.-S.2    Tsay, M.-T.3    Hsieh, M.-C.4
  • 7
    • 84856536454 scopus 로고    scopus 로고
    • 3 Catalysts: Effect of the Metal Particle Size on Catalytic Performances and Reaction Mechanism
    • 3 Catalysts: Effect of the Metal Particle Size on Catalytic Performances and Reaction Mechanism Appl. Catal., B 2012, 113-114, 237-249
    • (2012) Appl. Catal., B , vol.113-114 , pp. 237-249
    • Karelovic, A.1    Ruiz, P.2
  • 10
    • 84878552593 scopus 로고    scopus 로고
    • Computational Approaches to the Chemical Conversion of Carbon Dioxide
    • Cheng, D.; Negreiros, F. R.; Aprà, E.; Fortunelli, A. Computational Approaches to the Chemical Conversion of Carbon Dioxide ChemSusChem 2013, 6, 944-965
    • (2013) ChemSusChem , vol.6 , pp. 944-965
    • Cheng, D.1    Negreiros, F.R.2    Aprà, E.3    Fortunelli, A.4
  • 11
    • 42449098616 scopus 로고    scopus 로고
    • Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling
    • Grabow, L. C.; Gokhale, A. A.; Evans, S. T.; Dumesic, J. A.; Mavrikakis, M. Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling J. Phys. Chem. C 2008, 112, 4608-4617
    • (2008) J. Phys. Chem. C , vol.112 , pp. 4608-4617
    • Grabow, L.C.1    Gokhale, A.A.2    Evans, S.T.3    Dumesic, J.A.4    Mavrikakis, M.5
  • 12
    • 38649129391 scopus 로고    scopus 로고
    • On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
    • Gokhale, A. A.; Dumesic, J. A.; Mavrikakis, M. On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper J. Am. Chem. Soc. 2008, 130, 1402-1414
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 1402-1414
    • Gokhale, A.A.1    Dumesic, J.A.2    Mavrikakis, M.3
  • 16
    • 77957140239 scopus 로고    scopus 로고
    • 2(212) Interface from First-Principles Kinetics Monte Carlo Simulations
    • 2(212) Interface from First-Principles Kinetics Monte Carlo Simulations Surf. Sci. 2010, 604, 1869-1876
    • (2010) Surf. Sci. , vol.604 , pp. 1869-1876
    • Hong, Q.-J.1    Liu, Z.-P.2
  • 17
    • 34547095025 scopus 로고    scopus 로고
    • 2 Catalyst: Effect of the Temperature on the Reactivity of Formate Surface Species Studied by Operando DRIFT during Isotopic Transient at Chemical Steady-State
    • 2 Catalyst: Effect of the Temperature on the Reactivity of Formate Surface Species Studied by Operando DRIFT during Isotopic Transient at Chemical Steady-State Catal. Today 2007, 126, 143-147
    • (2007) Catal. Today , vol.126 , pp. 143-147
    • Meunier, F.C.1    Tibiletti, D.2    Goguet, A.3    Shekhtman, S.4    Hardacre, C.5    Burch, R.6
  • 19
    • 15744400051 scopus 로고    scopus 로고
    • Reverse Water-Gas Shift Reaction: Steady State Isotope Switching Study of the Reverse Water-Gas Shift Reaction Using in Situ DRIFTS and a Pt/ceria Catalyst
    • Jacobs, G.; Davis, B. H. Reverse Water-Gas Shift Reaction: Steady State Isotope Switching Study of the Reverse Water-Gas Shift Reaction Using in Situ DRIFTS and a Pt/ceria Catalyst Appl. Catal., A 2005, 284, 31-38
    • (2005) Appl. Catal., A , vol.284 , pp. 31-38
    • Jacobs, G.1    Davis, B.H.2
  • 21
    • 84863116612 scopus 로고    scopus 로고
    • First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water-Gas Shift Reaction on Platinum Surfaces
    • Stamatakis, M.; Chen, Y.; Vlachos, D. G. First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water-Gas Shift Reaction on Platinum Surfaces J. Phys. Chem. C 2011, 115, 24750-24762
    • (2011) J. Phys. Chem. C , vol.115 , pp. 24750-24762
    • Stamatakis, M.1    Chen, Y.2    Vlachos, D.G.3
  • 22
    • 84858716833 scopus 로고    scopus 로고
    • Molecular-Level Understanding of WGS and Reverse WGS Reactions on Rh through Hierarchical Multiscale Approach
    • Maestri, M.; Reuter, K. Molecular-Level Understanding of WGS and Reverse WGS Reactions on Rh through Hierarchical Multiscale Approach Chem. Eng. Sci. 2012, 74, 296-299
    • (2012) Chem. Eng. Sci. , vol.74 , pp. 296-299
    • Maestri, M.1    Reuter, K.2
  • 23
    • 84863282431 scopus 로고    scopus 로고
    • 2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis
    • 2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis J. Phys. Chem. C 2012, 116, 5681-5688
    • (2012) J. Phys. Chem. C , vol.116 , pp. 5681-5688
    • Liu, C.1    Cundari, T.R.2    Wilson, A.K.3
  • 24
    • 77958504790 scopus 로고    scopus 로고
    • Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study
    • Wang, G.-C.; Nakamura, J. Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study J. Phys. Chem. Lett. 2010, 1, 3053-3057
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 3053-3057
    • Wang, G.-C.1    Nakamura, J.2
  • 28
    • 34548164099 scopus 로고    scopus 로고
    • Study of the Reverse Water Gas Shift (RWGS) Reaction over Pt in a Solid Oxide Fuel Cell (SOFC) Operating under Open and Closed-Circuit Conditions
    • Pekridis, G.; Kalimeri, K.; Kaklidis, N.; Vakouftsi, E.; Iliopoulou, E. F.; Athanasiou, C.; Marnellos, G. E. Study of the Reverse Water Gas Shift (RWGS) Reaction over Pt in a Solid Oxide Fuel Cell (SOFC) Operating under Open and Closed-Circuit Conditions Catal. Today 2007, 127, 337-346
    • (2007) Catal. Today , vol.127 , pp. 337-346
    • Pekridis, G.1    Kalimeri, K.2    Kaklidis, N.3    Vakouftsi, E.4    Iliopoulou, E.F.5    Athanasiou, C.6    Marnellos, G.E.7
  • 33
    • 23244460838 scopus 로고
    • 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.; Singh, 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    Singh, D.J.6    Fiolhais, C.7
  • 34
    • 20544463457 scopus 로고
    • Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism
    • Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
    • (1990) Phys. Rev. B , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1
  • 35
    • 77954752424 scopus 로고    scopus 로고
    • Surface Energies, Work Functions, and Surface Relaxations of Low-Index Metallic Surfaces from First Principles
    • Singh-Miller, N. E.; Marzari, N. Surface Energies, Work Functions, and Surface Relaxations of Low-Index Metallic Surfaces from First Principles Phys. Rev. B 2009, 80, 235407
    • (2009) Phys. Rev. B , vol.80 , pp. 235407
    • Singh-Miller, N.E.1    Marzari, N.2
  • 36
    • 0000499896 scopus 로고
    • The Ferromagnetism of Nickel
    • Slater, J. The Ferromagnetism of Nickel Phys. Rev. 1936, 49, 537-545
    • (1936) Phys. Rev. , vol.49 , pp. 537-545
    • Slater, J.1
  • 37
    • 0034513054 scopus 로고    scopus 로고
    • A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths
    • Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901
    • (2000) J. Chem. Phys. , vol.113 , pp. 9901
    • Henkelman, G.1    Uberuaga, B.P.2    Jónsson, H.3
  • 38
    • 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
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 39
    • 0026139192 scopus 로고
    • 2 Adsorbed on Clean and Promoted Metal Surfaces
    • 2 Adsorbed on Clean and Promoted Metal Surfaces J. Mol. Catal. 1991, 65, 337-358
    • (1991) J. Mol. Catal. , vol.65 , pp. 337-358
    • Solymosi, F.1
  • 41
    • 0035742065 scopus 로고    scopus 로고
    • The Bronsted-Evans-Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts
    • Logadottir, A.; Rod, T. H.; Norskov, J. K.; Hammer, B.; Dahl, S.; Jacobsen, C. J. H. The Bronsted-Evans-Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts J. Catal. 2001, 197, 229-231
    • (2001) J. Catal. , vol.197 , pp. 229-231
    • Logadottir, A.1    Rod, T.H.2    Norskov, J.K.3    Hammer, B.4    Dahl, S.5    Jacobsen, C.J.H.6
  • 43
    • 0346459935 scopus 로고    scopus 로고
    • A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations
    • Gong, X.-Q.; Liu, Z.-P.; Raval, R.; Hu, P. A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations J. Am. Chem. Soc. 2004, 126, 8-9
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 8-9
    • Gong, X.-Q.1    Liu, Z.-P.2    Raval, R.3    Hu, P.4
  • 44
    • 0033603861 scopus 로고    scopus 로고
    • A Density Functional Theory Study of the Interaction between CO and O on a Pt Surface: CO/Pt(111), O/Pt(111), and CO/O/Pt(111)
    • Bleakley, K.; Hu, P. A Density Functional Theory Study of the Interaction between CO and O on a Pt Surface: CO/Pt(111), O/Pt(111), and CO/O/Pt(111) J. Am. Chem. Soc. 1999, 121, 7644-7652
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 7644-7652
    • Bleakley, K.1    Hu, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.