Role of Reduced CeO2(110) Surface for CO2 Reduction to CO and Methanol
Density functional theory (DFT) calculations were performed to study the mechanism of
carbon dioxide (CO2) reduction to carbon monoxide (CO) and methanol (CH3OH) on CeO2
(110) surface. CO2 dissociates to CO on interacting with the oxygen vacancy on reduced
ceria surface. The oxygen atom heals the vacancy site and regenerates the stoichiometric
surface via a redox mechanism with intrinsic activation and reaction energies of 259.2 and
238.6 kJ/mol, respectively. Lateral interaction of oxygen vacancies were studied by the …
carbon dioxide (CO2) reduction to carbon monoxide (CO) and methanol (CH3OH) on CeO2
(110) surface. CO2 dissociates to CO on interacting with the oxygen vacancy on reduced
ceria surface. The oxygen atom heals the vacancy site and regenerates the stoichiometric
surface via a redox mechanism with intrinsic activation and reaction energies of 259.2 and
238.6 kJ/mol, respectively. Lateral interaction of oxygen vacancies were studied by the …
[引用][C] Role of Reduced CeO2 (110) Surface for CO2 Reduction to CO and Methanol
K Neetu, HM Ali, A Manish, S Nishant, B Suddhasatwa - 2016
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