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Photodriven CO dimerization on Cu2O from an electronic-structure perspective

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Abstract

Electrochemically driven CO2 reduction into alcohols and hydrocarbons is a topic of intense study. Photocatalytic approaches, which instead are powered by light, are also reported, but these generally rely on two-component catalysts and yield only moderately reduced products with a single carbon atom. In this report, we use density functional theory, including its linear-response time-dependent implementation, to investigate the feasibility of photocatalytically driving the dimerization of CO chemisorbed on Cu2O, a crucial step in the chemical conversion of CO2 into C2 products, such as ethanol and ethylene. We find that CO dimerization into OCCO is greatly aided by the photoinduced population of a low-lying LUMO that is bonding with respect to the C–C bond of two adjacently chemisorbed CO molecules.

Graphical abstract: Photodriven CO dimerization on Cu2O from an electronic-structure perspective

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Publication details

The article was received on 04 Sep 2019, accepted on 12 Nov 2019 and first published on 12 Nov 2019


Article type: Paper
DOI: 10.1039/C9SE00753A
Sustainable Energy Fuels, 2020, Advance Article

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    Photodriven CO dimerization on Cu2O from an electronic-structure perspective

    S. Hedström, J. Halldin Stenlid, C. Liu and L. G. M. Pettersson, Sustainable Energy Fuels, 2020, Advance Article , DOI: 10.1039/C9SE00753A

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