Understanding mechanisms of carbon dioxide conversion into methane for designing enhanced catalysts from first-principles

Computational and Theoretical Chemistry - Tập 1083 - Trang 31-37 - 2016
Dong Yun Shin1, Jun Ho Jo2, Jai-Young Lee3, Dong-Hee Lim1
1Department of Environmental Engineering, Chungbuk National University, Chungdae-ro 1, Seowon-gu, Cheongju, Chungbuk 28644, Republic of Korea
2Korea Institute of Civil Engineering and Building Technology, 283 Goyangdae-ro, Ilsanseo-gu, Goyang-si, Gyeonggi-do 30147, Republic of Korea
3Department of Environmental Engineering, University of Seoul, 163 Seoulsiripdaero, Dongdaemun-gu, Seoul 02504, Republic of Korea

Tài liệu tham khảo

L. Bernstein, P. Bosch, O. Canziani, Z. Chen, R. Christ, O. Davidson, W. Hare, S. Huq, D. Karoly, V. Kattsov, Climate change 2007: synthesis report, Intergovernmental Panel on Climate Change 2007, vol. 20, 2011.

Figueroa, 2008, Advances in CO2 capture technology—the US Department of Energy’s carbon sequestration program, Int. J. Greenhouse Gas Control, 2, 9, 10.1016/S1750-5836(07)00094-1

Hori, 1989, Formation of hydrocarbons in the electrochemical reduction of carbon dioxide at a copper electrode in aqueous solution, J. Chem. Soc. Faraday Trans. 1: Phys. Chem. Condens. Phases, 85, 2309, 10.1039/f19898502309

Azuma, 1990, Electrochemical reduction of carbon dioxide on various metal electrodes in low-temperature aqueous KHCO3 Media, J. Electrochem. Soc., 137, 1772, 10.1149/1.2086796

DeWulf, 1989, Electrochemical and surface studies of carbon dioxide reduction to methane and ethylene at copper electrodes in aqueous solutions, J. Electrochem. Soc., 136, 1686, 10.1149/1.2096993

De Jesús-Cardona, 2001, Voltammetric study of CO2 reduction at Cu electrodes under different KHCO3 concentrations, temperatures and CO2 pressures, J. Electroanal. Chem., 513, 45, 10.1016/S0022-0728(01)00598-8

Ohmori, 2001, Influence of sputtering parameters on electrochemical CO2 reduction in sputtered Au electrode, J. Electroanal. Chem., 514, 51, 10.1016/S0022-0728(01)00624-6

Guan, 2003, Reduction of aqueous CO2 at ambient temperature using zero-valent iron-based composites, Green Chem., 5, 630, 10.1039/b304395a

Pearce, 1986, A study of the mechanism for the electrocatalysis of carbon dioxide reduction by nickel and cobalt square planar complexes in solution, J. Electroanal. Chem. Interfacial Electrochem., 197, 317, 10.1016/0022-0728(86)80157-7

Sun, 2001, Surface processes and kinetics of CO2 reduction on Pt(100) electrodes of different surface structure in sulfuric acid solutions, Phys. Chem. Chem. Phys., 3, 3277, 10.1039/b100938i

Lee, 2003, Synthesis, properties, and reactions of trinuclear macrocyclic nickel(II) and nickel(I) complexes: electrocatalytic reduction of CO2 by nickel(II) complex, Euro. J. Inorg. Chem., 2003, 3242, 10.1002/ejic.200200543

Jitaru, 2007, Electrochemical carbon dioxide reduction-fundamental and applied topics, J. Univ. Chem. Technol. Metall., 42, 333

Hori, 2003, Electrochemical reduction of carbon dioxide at various series of copper single crystal electrodes, J. Mol. Catal. A: Chem., 199, 39, 10.1016/S1381-1169(03)00016-5

Hori, 1986, Production of methane and ethylene in electrochemical reduction of carbon dioxide at copper electrode in aqueous hydrogencarbonate solution, Chem. Lett., 6, 897, 10.1246/cl.1986.897

Takahashi, 2002, Electrochemical reduction of CO2 at copper single crystal Cu (S)-[n(111)×(111)] and Cu (S)-[n(110)×(100)] electrodes, J. Electroanal. Chem., 533, 135, 10.1016/S0022-0728(02)01081-1

Hori, 1995, Adsorption of CO accompanied with simultaneous charge transfer on copper single crystal electrodes related with electrochemical reduction of CO2 to hydrocarbons, Surf. Sci., 335, 258, 10.1016/0039-6028(95)00441-6

Peterson, 2010, How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels, Energy Environ. Sci., 3, 1311, 10.1039/c0ee00071j

Lim, 2014, Carbon dioxide conversion into hydrocarbon fuels on defective graphene-supported Cu nanoparticles from first principles, Nanoscale, 6, 5087, 10.1039/C3NR06539A

Peterson, 2012, Activity descriptors for CO2 electroreduction to methane on transition-metal catalysts, J. Phys. Chem. Lett., 3, 251, 10.1021/jz201461p

Hirunsit, 2013, Electroreduction of carbon dioxide to methane on copper, copper–silver, and copper–gold catalysts: a DFT study, J. Phys. Chem. C, 117, 8262, 10.1021/jp400937e

Kresse, 1996, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B, 54, 11169, 10.1103/PhysRevB.54.11169

Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758

Blöchl, 1994, Projector augmented-wave method, Phys. Rev. B, 50, 17953, 10.1103/PhysRevB.50.17953

Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Monkhorst, 1976, Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188, 10.1103/PhysRevB.13.5188

Methfessel, 1989, High-precision sampling for Brillouin-zone integration in metals, Phys. Rev. B, 40, 3616, 10.1103/PhysRevB.40.3616

Straumanis, 1969, Lattice parameters, densities, expansion coefficients and perfection of structure of Cu and of Cu–In phase, Acta Crystallogr. Sect. A: Cryst. Phys. Diffr. Theor. General Crystallogr., 25, 676, 10.1107/S0567739469001549

Nørskov, 2004, Origin of the overpotential for oxygen reduction at a fuel-cell cathode, J. Phys. Chem. B, 108, 17886, 10.1021/jp047349j

Hori, 1989, Formation of hydrocarbons in the electrochemical reduction of carbon-dioxide at a copper electrode in aqueous-solution, J. Chem. Soc.-Faraday Trans. I, 85, 2309, 10.1039/f19898502309

Mishin, 2001, Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations, Phys. Rev. B, 63, 224106, 10.1103/PhysRevB.63.224106

Janak, 1975, Ground-state thermomechanical properties of some cubic elements in the local-density formalism, Phys. Rev. B, 12, 1257, 10.1103/PhysRevB.12.1257

Heino, 2001, Microstructure and shear strength of a Cu–Ta interface, Comput. Mater. Sci., 20, 157, 10.1016/S0927-0256(00)00173-7

Vitos, 1998, The surface energy of metals, Surf. Sci., 411, 186, 10.1016/S0039-6028(98)00363-X

Häkkinen, 1992, Computer simulation of disordering and premelting of low-index faces of copper, Phys. Rev. B, 46, 1725, 10.1103/PhysRevB.46.1725

Nie, 2013, Selectivity of CO2 reduction on copper electrodes: the role of the kinetics of elementary steps, Angew. Chem. Int. Ed., 52, 2459, 10.1002/anie.201208320

Nie, 2014, Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory, J. Catal., 312, 108, 10.1016/j.jcat.2014.01.013

Singh-Miller, 2009, Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles, Phys. Rev. B, 80, 235407, 10.1103/PhysRevB.80.235407

Butler, 2014, Crystal electron binding energy and surface work function control of tin dioxide, Phys. Rev. B, 89, 115320, 10.1103/PhysRevB.89.115320

Gartland, 1972, Photoelectric work function of a copper single crystal for the (100), (110), (111), and (112) faces, Phys. Rev. Lett., 28, 738, 10.1103/PhysRevLett.28.738

Skriver, 1992, Surface energy and work function of elemental metals, Phys. Rev. B, 46, 7157, 10.1103/PhysRevB.46.7157

Sakong, 2003, Dissociative adsorption of hydrogen on strained Cu surfaces, Surf. Sci., 525, 107, 10.1016/S0039-6028(02)02550-5