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Photodriven CO dimerization on Cu2O from an electronic-structure perspective
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0001-6496-6865
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0003-3832-2331
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 42020 (English)In: Sustainable Energy & Fuels, E-ISSN 2398-4902, Vol. 4, no 2, p. 670-677Article in journal (Refereed) Published
Abstract [en]

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 C-2 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.

Place, publisher, year, edition, pages
2020. Vol. 4, no 2, p. 670-677
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-181982DOI: 10.1039/c9se00753aISI: 000528920000016Scopus ID: 2-s2.0-85079085202OAI: oai:DiVA.org:su-181982DiVA, id: diva2:1432861
Available from: 2020-05-28 Created: 2020-05-28 Last updated: 2022-11-08Bibliographically approved

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Hedström, SvanteHalldin Stenlid, JoakimLiu, ChangPettersson, Lars G. M.

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