메뉴 건너뛰기




Volumn 20, Issue 8, 2016, Pages 1424-1430

Barriers of Electrochemical CO2 Reduction on Transition Metals

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBON; DENSITY FUNCTIONAL THEORY; FREE ENERGY; PROTONATION; REDUCTION; TRANSITION METALS;

EID: 84983349822     PISSN: 10836160     EISSN: 1520586X     Source Type: Journal    
DOI: 10.1021/acs.oprd.6b00103     Document Type: Article
Times cited : (152)

References (56)
  • 1
    • 57649232302 scopus 로고    scopus 로고
    • Electrocatalytic and homogeneous approaches to conversion of CO2 to liquid fuels
    • Benson, E. E.; Kubiak, C. P.; Sathrum, A. J.; Smieja, J. M. Electrocatalytic and homogeneous approaches to conversion of CO2 to liquid fuels Chem. Soc. Rev. 2009, 38, 89-99 10.1039/B804323J
    • (2009) Chem. Soc. Rev. , vol.38 , pp. 89-99
    • Benson, E.E.1    Kubiak, C.P.2    Sathrum, A.J.3    Smieja, J.M.4
  • 2
    • 78650350359 scopus 로고    scopus 로고
    • Prospects of CO 2 Utilization via Direct Heterogeneous Electrochemical Reduction
    • Whipple, D. T.; Kenis, P. J. a. Prospects of CO 2 Utilization via Direct Heterogeneous Electrochemical Reduction J. Phys. Chem. Lett. 2010, 1, 3451-3458 10.1021/jz1012627
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 3451-3458
    • Whipple, D.T.1    Kenis, P.J.A.2
  • 4
    • 84860385434 scopus 로고    scopus 로고
    • New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
    • Kuhl, K. P.; Cave, E. R.; Abram, D. N.; Jaramillo, T. F. New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces Energy Environ. Sci. 2012, 5, 7050 10.1039/c2ee21234j
    • (2012) Energy Environ. Sci. , vol.5 , pp. 7050
    • Kuhl, K.P.1    Cave, E.R.2    Abram, D.N.3    Jaramillo, T.F.4
  • 5
    • 0037144111 scopus 로고    scopus 로고
    • Electrochemical reduction of CO2 at copper single crystal Cu(S)-[n(111)×(111)] and Cu(S)-[n(110)×(100)] electrodes
    • Takahashi, I.; Koga, O.; Hoshi, N.; Hori, Y. Electrochemical reduction of CO2 at copper single crystal Cu(S)-[n(111)×(111)] and Cu(S)-[n(110)×(100)] electrodes J. Electroanal. Chem. 2002, 533, 135-143 10.1016/S0022-0728(02)01081-1
    • (2002) J. Electroanal. Chem. , vol.533 , pp. 135-143
    • Takahashi, I.1    Koga, O.2    Hoshi, N.3    Hori, Y.4
  • 7
    • 0037768605 scopus 로고    scopus 로고
    • Electrochemical reduction of carbon dioxide at various series of copper single crystal electrodes
    • Hori, Y.; Takahashi, I.; Koga, O.; Hoshi, N. Electrochemical reduction of carbon dioxide at various series of copper single crystal electrodes J. Mol. Catal. A: Chem. 2003, 199, 39-47 10.1016/S1381-1169(03)00016-5
    • (2003) J. Mol. Catal. A: Chem. , vol.199 , pp. 39-47
    • Hori, Y.1    Takahashi, I.2    Koga, O.3    Hoshi, N.4
  • 8
    • 84860812959 scopus 로고    scopus 로고
    • CO2 reduction at low overpotential on Cu electrodes resulting from the reduction of thick Cu2O films
    • Li, C. W.; Kanan, M. W. CO2 reduction at low overpotential on Cu electrodes resulting from the reduction of thick Cu2O films J. Am. Chem. Soc. 2012, 134, 7231-4 10.1021/ja3010978
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 7231-7234
    • Li, C.W.1    Kanan, M.W.2
  • 9
    • 81355151534 scopus 로고    scopus 로고
    • A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes
    • Schouten, K. J. P.; Kwon, Y.; van der Ham, C. J. M.; Qin, Z.; Koper, M. T. M. A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes Chem. Sci. 2011, 2, 1902 10.1039/c1sc00277e
    • (2011) Chem. Sci. , vol.2 , pp. 1902
    • Schouten, K.J.P.1    Kwon, Y.2    Van Der Ham, C.J.M.3    Qin, Z.4    Koper, M.T.M.5
  • 10
    • 0025448878 scopus 로고
    • Electrochemical Reduction of Carbon Dioxide on Various Metal Electrodes in Low-Temperature Aqueous KHCO[sub 3] Media
    • Azuma, M. Electrochemical Reduction of Carbon Dioxide on Various Metal Electrodes in Low-Temperature Aqueous KHCO[sub 3] Media J. Electrochem. Soc. 1990, 137, 1772 10.1149/1.2086796
    • (1990) J. Electrochem. Soc. , vol.137 , pp. 1772
    • Azuma, M.1
  • 11
    • 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
  • 12
    • 0028482468 scopus 로고
    • Electrocatalytic process of CO selectivity in electrochemical reduction of CO2 at metal electrodes in aqueous media
    • Hori, Y.; Wakebe, H.; Tsukamoto, T.; Koga, O. Electrocatalytic process of CO selectivity in electrochemical reduction of CO2 at metal electrodes in aqueous media Electrochim. Acta 1994, 39, 1833-1839 10.1016/0013-4686(94)85172-7
    • (1994) Electrochim. Acta , vol.39 , pp. 1833-1839
    • Hori, Y.1    Wakebe, H.2    Tsukamoto, T.3    Koga, O.4
  • 14
    • 68349140297 scopus 로고    scopus 로고
    • Springer: New York, NY
    • Hori, Y. Mod. Asp. Electrochem.; Springer: New York, NY, 2008; pp 89-189.
    • (2008) Mod. Asp. Electrochem. , pp. 89-189
    • Hori, Y.1
  • 16
    • 84880163437 scopus 로고    scopus 로고
    • Theoretical considerations on the electroreduction of CO to C2 species on Cu (100) electrodes
    • Calle-Vallejo, F.; Koper, M. Theoretical considerations on the electroreduction of CO to C2 species on Cu (100) electrodes Angew. Chem. 2013, 125, 7423-7426 10.1002/ange.201301470
    • (2013) Angew. Chem. , vol.125 , pp. 7423-7426
    • Calle-Vallejo, F.1    Koper, M.2
  • 17
    • 84876828460 scopus 로고    scopus 로고
    • Electroreduction of carbon dioxide to methane on copper, copper-silver, and copper-gold catalysts: A DFT study
    • Hirunsit, P. Electroreduction of carbon dioxide to methane on copper, copper-silver, and copper-gold catalysts: a DFT study J. Phys. Chem. C 2013, 117, 8262-8268 10.1021/jp400937e
    • (2013) J. Phys. Chem. C , vol.117 , pp. 8262-8268
    • Hirunsit, P.1
  • 18
    • 84906080991 scopus 로고    scopus 로고
    • Embedding covalency into metal catalysts for efficient electrochemical conversion of CO2
    • Lim, H.-K.; Shin, H.; Goddard, W. A., III; Hwang, Y. J.; Min, B. K.; Kim, H. Embedding covalency into metal catalysts for efficient electrochemical conversion of CO2 J. Am. Chem. Soc. 2014, 136, 11355-11361 10.1021/ja503782w
    • (2014) J. Am. Chem. Soc. , vol.136 , pp. 11355-11361
    • Lim, H.-K.1    Shin, H.2    Goddard, W.A.3    Hwang, Y.J.4    Min, B.K.5    Kim, H.6
  • 20
    • 84903781508 scopus 로고    scopus 로고
    • Intermetallic Alloys as CO Electroreduction Catalysts-Role of Isolated Active Sites
    • Karamad, M.; Tripkovic, V.; Rossmeisl, J. Intermetallic Alloys as CO Electroreduction Catalysts-Role of Isolated Active Sites ACS Catal. 2014, 4, 2268-2273 10.1021/cs500328c
    • (2014) ACS Catal. , vol.4 , pp. 2268-2273
    • Karamad, M.1    Tripkovic, V.2    Rossmeisl, J.3
  • 21
    • 84946913306 scopus 로고    scopus 로고
    • Overpotential for CO2 electroreduction lowered on strained penta-twinned Cu nanowires
    • Chen, Z.; Zhang, X.; Lu, G. Overpotential for CO2 electroreduction lowered on strained penta-twinned Cu nanowires Chemical Science 2015, 6, 6829-6835 10.1039/C5SC02667A
    • (2015) Chemical Science , vol.6 , pp. 6829-6835
    • Chen, Z.1    Zhang, X.2    Lu, G.3
  • 22
    • 84929208898 scopus 로고    scopus 로고
    • Heterogeneous catalytic conversion of CO2: A comprehensive theoretical review
    • Li, Y.; Chan, S. H.; Sun, Q. Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review Nanoscale 2015, 7, 8663-8683 10.1039/C5NR00092K
    • (2015) Nanoscale , vol.7 , pp. 8663-8683
    • Li, Y.1    Chan, S.H.2    Sun, Q.3
  • 24
    • 84894209709 scopus 로고    scopus 로고
    • Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces
    • Shi, C.; Hansen, H. a.; Lausche, A. C.; Nørskov, J. K. Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces Phys. Chem. Chem. Phys. 2014, 16, 4720-7 10.1039/c3cp54822h
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 4720-4727
    • Shi, C.1    Hansen, H.A.2    Lausche, A.C.3    Nørskov, J.K.4
  • 25
    • 84856011473 scopus 로고    scopus 로고
    • Activity descriptors for CO 2 electroreduction to methane on transition-metal catalysts
    • Peterson, A. A.; Nø rskov, J. K. Activity descriptors for CO 2 electroreduction to methane on transition-metal catalysts J. Phys. Chem. Lett. 2012, 3, 251-258 10.1021/jz201461p
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 251-258
    • Peterson, A.A.1    Nørskov, J.K.2
  • 26
    • 84874255995 scopus 로고    scopus 로고
    • Selectivity of CO(2) Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps
    • Nie, X.; Esopi, M. R.; Janik, M. J.; Asthagiri, A. Selectivity of CO(2) Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps Angew. Chem., Int. Ed. 2013, 52, 2459-62 10.1002/anie.201208320
    • (2013) Angew. Chem., Int. Ed. , vol.52 , pp. 2459-2462
    • Nie, X.1    Esopi, M.R.2    Janik, M.J.3    Asthagiri, A.4
  • 27
    • 84894263988 scopus 로고    scopus 로고
    • Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory
    • Nie, X.; Luo, W.; Janik, M. J.; Asthagiri, A. Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory J. Catal. 2014, 312, 108-122 10.1016/j.jcat.2014.01.013
    • (2014) J. Catal. , vol.312 , pp. 108-122
    • Nie, X.1    Luo, W.2    Janik, M.J.3    Asthagiri, A.4
  • 28
    • 84955318697 scopus 로고    scopus 로고
    • Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)
    • Xiao, H.; Cheng, T.; Goddard, W. A., III; Sundararaman, R. Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111) J. Am. Chem. Soc. 2016, 138, 483-486 10.1021/jacs.5b11390
    • (2016) J. Am. Chem. Soc. , vol.138 , pp. 483-486
    • Xiao, H.1    Cheng, T.2    Goddard, W.A.3    Sundararaman, R.4
  • 29
    • 84948946249 scopus 로고    scopus 로고
    • The Free Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface Including Multiple Layers of Explicit Solvent at pH 0
    • Cheng, T.; Xiao, H.; Goddard, W. A., III The Free Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface Including Multiple Layers of Explicit Solvent at pH 0 J. Phys. Chem. Lett. 2015, 6, 4767 10.1021/acs.jpclett.5b02247
    • (2015) J. Phys. Chem. Lett. , vol.6 , pp. 4767
    • Cheng, T.1    Xiao, H.2    Goddard, W.A.3
  • 30
    • 84939173677 scopus 로고    scopus 로고
    • International Conference on Computational Science, ICCS 2015 Computational Study of Electrochemical CO2 Reduction at Transition Metal Electrodes
    • Koziel, S.; Leifsson, L.; Lees, M.; Krzhizhanovskaya, V. V.; Dongarra, J.; Sloot, P. M.; Hussain, J.; Skúlason, E.; Jónsson, H. International Conference On Computational Science, ICCS 2015 Computational Study of Electrochemical CO2 Reduction at Transition Metal Electrodes Procedia Computer Science 2015, 51, 1865-1871 10.1016/j.procs.2015.05.177
    • (2015) Procedia Computer Science , vol.51 , pp. 1865-1871
    • Koziel, S.1    Leifsson, L.2    Lees, M.3    Krzhizhanovskaya, V.V.4    Dongarra, J.5    Sloot, P.M.6    Hussain, J.7    Skúlason, E.8    Jónsson, H.9
  • 32
    • 84937120035 scopus 로고    scopus 로고
    • Electrochemical Barriers Made Simple
    • Chan, K.; Nø rskov, J. K. Electrochemical Barriers Made Simple J. Phys. Chem. Lett. 2015, 6, 2663-2668 10.1021/acs.jpclett.5b01043
    • (2015) J. Phys. Chem. Lett. , vol.6 , pp. 2663-2668
    • Chan, K.1    Nørskov, J.K.2
  • 34
    • 4644265529 scopus 로고    scopus 로고
    • Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
    • Hammer, B.; Hansen, L.; Nø rskov, J. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 7413-7421 10.1103/PhysRevB.59.7413
    • (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 7413-7421
    • Hammer, B.1    Hansen, L.2    Nørskov, J.3
  • 35
    • 11944256577 scopus 로고
    • Iterative Minimization Techniques for Abinitio Total-Energy Calculations - Molecular-Dynamics and Conjugate Gradients
    • Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Iterative Minimization Techniques for Abinitio Total-Energy Calculations-Molecular-Dynamics and Conjugate Gradients Rev. Mod. Phys. 1992, 64, 1045-1097 10.1103/RevModPhys.64.1045
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045-1097
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 36
    • 0030190741 scopus 로고    scopus 로고
    • 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 10.1016/0927-0256(96)00008-0
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmüller, J.2
  • 37
    • 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: Condens. Matter Mater. Phys. 1990, 41, 7892-7895 10.1103/PhysRevB.41.7892
    • (1990) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1
  • 38
    • 84983237866 scopus 로고    scopus 로고
    • Dacapo pseudopotential code. (accessed Aug 7, 2016)
    • Dacapo pseudopotential code. https://wiki.fysik.dtu.dk/dacapo (accessed Aug 7, 2016).
  • 39
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 40
    • 0036572216 scopus 로고    scopus 로고
    • An object-oriented scripting interface to a legacy electronic structure code
    • Bahn, S.; Jacobsen, K. An object-oriented scripting interface to a legacy electronic structure code Comput. Sci. Eng. 2002, 4, 56-66 10.1109/5992.998641
    • (2002) Comput. Sci. Eng. , vol.4 , pp. 56-66
    • Bahn, S.1    Jacobsen, K.2
  • 42
    • 1242329035 scopus 로고    scopus 로고
    • Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
    • Henkelman, G.; Jónsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points J. Chem. Phys. 2000, 113, 9978 10.1063/1.1323224
    • (2000) J. Chem. Phys. , vol.113 , pp. 9978
    • Henkelman, G.1    Jónsson, H.2
  • 44
    • 84896584720 scopus 로고    scopus 로고
    • Global optimization of adsorbate-surface structures while preserving molecular identity
    • Peterson, A. A. Global optimization of adsorbate-surface structures while preserving molecular identity Top. Catal. 2014, 57, 40-53 10.1007/s11244-013-0161-8
    • (2014) Top. Catal. , vol.57 , pp. 40-53
    • Peterson, A.A.1
  • 46
    • 0022752527 scopus 로고
    • The Absolute Electrode Potential: An Explanatory Note (Recommendations 1986)
    • Trasatti, S. The Absolute Electrode Potential: an Explanatory Note (Recommendations 1986) Pure Appl. Chem. 1986, 58, 1 10.1351/pac198658070955
    • (1986) Pure Appl. Chem. , vol.58 , pp. 1
    • Trasatti, S.1
  • 47
    • 84968906555 scopus 로고    scopus 로고
    • Potential Dependence of Electrochemical Barriers from ab Initio Calculations
    • Chan, K.; Nørskov, J. K. Potential Dependence of Electrochemical Barriers from ab Initio Calculations J. Phys. Chem. Lett. 2016, 7, 1686-1690 10.1021/acs.jpclett.6b00382
    • (2016) J. Phys. Chem. Lett. , vol.7 , pp. 1686-1690
    • Chan, K.1    Nørskov, J.K.2
  • 48
    • 26144450583 scopus 로고
    • Self-interaction correction to density-functional approximations for many-electron systems
    • Perdew, J. P.; Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 23, 5048 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 49
    • 0001132752 scopus 로고
    • Density-functional theory for fractional particle number: Derivative discontinuities of the energy
    • Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L., Jr Density-functional theory for fractional particle number: derivative discontinuities of the energy Phys. Rev. Lett. 1982, 49, 1691 10.1103/PhysRevLett.49.1691
    • (1982) Phys. Rev. Lett. , vol.49 , pp. 1691
    • Perdew, J.P.1    Parr, R.G.2    Levy, M.3    Balduz, J.L.4
  • 50
    • 33751571076 scopus 로고    scopus 로고
    • Many-electron self-interaction error in approximate density functionals
    • Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Many-electron self-interaction error in approximate density functionals J. Chem. Phys. 2006, 125, 201102 10.1063/1.2403848
    • (2006) J. Chem. Phys. , vol.125 , pp. 201102
    • Mori-Sánchez, P.1    Cohen, A.J.2    Yang, W.3
  • 51
    • 33947318633 scopus 로고    scopus 로고
    • Density functionals that are one-and two-are not always many-electron self-interaction-free, as shown for H
    • Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E. Density functionals that are one-and two-are not always many-electron self-interaction-free, as shown for H J. Chem. Phys. 2007, 126, 104102 10.1063/1.2566637
    • (2007) J. Chem. Phys. , vol.126 , pp. 104102
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3    Vydrov, O.A.4    Scuseria, G.E.5
  • 52
    • 49449097052 scopus 로고    scopus 로고
    • Insights into Current Limitations of Density Functional Theory
    • Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794 10.1126/science.1158722
    • (2008) Science , vol.321 , pp. 792-794
    • Cohen, A.J.1    Mori-Sánchez, P.2    Yang, W.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.