Critical Role of Water and Oxygen Defects in C-O Scission during CO2 Reduction on Zn2 GeO4 (010)

Langmuir : the ACS Journal of Surfaces and Colloids
Jing YangWeiliu Fan

Abstract

Exploration of catalyst structure and environmental sensitivity for C-O bond scission is essential for improving the conversion efficiency because of the inertness of CO2. We performed density functional theory calculations to understand the influence of the properties of adsorbed water and the reciprocal action with oxygen vacancy on the CO2 dissociation mechanism on Zn2GeO4(010). When a perfect surface was hydrated, the introduction of H2O was predicted to promote the scission step by two modes based on its appearance, with the greatest enhancement from dissociative adsorbed H2O. The dissociative H2O lowers the barrier and reaction energy of CO2 dissociation through hydrogen bonding to preactivate the C-O bond and assisted scission via a COOH intermediate. The perfect surface with bidentate-binding H2O was energetically more favorable for CO2 dissociation than the surface with monodentate-binding H2O. Direct dissociation was energetically favored by the former, whereas monodentate H2O facilitated the H-assisted pathway. The defective surface exhibited a higher reactivity for CO2 decomposition than the perfect surface because the generation of oxygen vacancies could disperse the product location. When the defective surface was...Continue Reading

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