Photodriven CO dimerization on Cu2O from an electronic-structure perspective

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 ato...

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Bibliographic Details
Published in:Sustainable energy & fuels 2020, Vol.4 (2), p.670-677
Main Authors: Hedström, Svante, Joakim Halldin Stenlid, Liu, Chang, Pettersson, Lars G M
Format: Article
Language:English
Subjects:
Alcohols
Carbon dioxide
Carbon monoxide
Catalysts
Chemical bonds
Copper oxides
Covalent bonds
Density functional theory
Dimerization
Driving ability
Electronic structure
Ethanol
Organic chemistry
Response time
Time dependence
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Summary: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.
ISSN:2398-4902
2398-4902
DOI:10.1039/c9se00753a