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• W2326205380 abstract "First principles calculations are performed to investigate CO2 adsorption and reduction on Ag(111)/ZnO(0001) surfaces and interfaces. First, the pristine Ag(111) surface turns out to be quite noble for CO2 adsorption, as its d-band states are located well below the Fermi level. The d-band states of the Ag(111) surface are subject to a tensile strain slightly shifting toward the Fermi level. However, the d-band center is still far away from the Fermi level. A critical change of the d-band states is obtained when the stretched Ag(111) monolayer is supported on the ZnO(0001) substrate. The binding ability between the supported Ag(111) monolayer and CO2 molecule is an intermediate strength. Thus, the CO2 reduction in the subsequent hydrogenation process is optimized as well. Furthermore, we demonstrate that the stretched Ag(111) monolayer supported on the ZnO(0001) substrate is indeed stable under H2-rich conditions. This surface can even maintain the improved ability for CO2 adsorption and reduction in the presence of Zn impurities." @default.
• W2326205380 created "2016-06-24" @default.
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• W2326205380 date "2013-01-15" @default.
• W2326205380 modified "2023-10-03" @default.
• W2326205380 title "Theoretical Insights into CO₂ Activation and Reduction on the Ag(111) Monolayer Supported on a ZnO(000<u>1</u>) Substrate" @default.
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• W2326205380 doi "https://doi.org/10.1021/jp3115868" @default.
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