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• W3174433227 abstract "Ceria is a promising material for cathodes in high-temperature CO2 electrolysis cells because ceria can become a mixed electronic and ionic conductor through doping, which enables a high surface area for electrocatalysis. Here, we systemically investigate the effect of strain to enhance the activity for electrocatalytic CO2RR on CeO2(111) using density functional theory corrected for on-site Coulomb interactions (DFT + U). We find that tensile strain decreases the oxygen vacancy formation energy due to a downshift of the Ce 4f orbital energy, in agreement with the larger size of the Ce3+ ion than the Ce4+ ion. The corresponding upshift in the Ce f-band center with compressive strain destabilizes the formation energy of the critical surface oxygen vacancies and reduces the energetic span of the reduction reaction, leading to a 4 orders of magnitude higher turnover frequency at 800 K for 4% compressive strain. These findings shed new light on possible pathways to enhance the catalytic activity for CO2RR on CeO2(111) and related catalytic systems by strain engineering." @default.
• W3174433227 created "2021-07-05" @default.
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• W3174433227 date "2021-06-28" @default.
• W3174433227 modified "2023-09-26" @default.
• W3174433227 title "DFT + <i>U</i> Study of Strain-Engineered CO₂ Reduction on a CeO_2–<i>x</i> (111) Facet" @default.
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• W3174433227 doi "https://doi.org/10.1021/acs.jpcc.1c01019" @default.
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