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Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO2 Reduction
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0001-6496-6865
Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, United States.
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Number of Authors: 82017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 45, p. 25010-25017Article in journal (Refereed) Published
Abstract [en]

Oxide-derived copper (OD-Cu) catalysts are promising candidates for the electrochemical CO2 reduction reaction (CO2RR) due to the enhanced selectivity toward ethylene over methane evolution, which has been linked to the presence of subsurface oxygen (O-sb). In this work, O-sb is investigated with theoretical methods. Although O-sb is unstable in slab models, it becomes stabilized within a manually reduced OD-Cu nanocube model which was calculated by self-consistent charge density functional tight binding (SCC-DFTB). The results obtained with SCC-DFTB for the full nanocube were confirmed with subcluster models extracted from the nanocube, calculated with both density functional theory (DFT) and SCC-DFTB. The. higher stability of O-sb in the nanocube is attributed to the disordered structure and greater flexibility. The adsorption strength of CO on Cu(100) is enhanced by O-sb withdrawing electron density from the Cu atom, resulting in reduction of the sigma-repulsion. Hence, the coverage of CO may be increased, facilitating its dimerization.

Place, publisher, year, edition, pages
2017. Vol. 121, no 45, p. 25010-25017
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Chemical Sciences Nano Technology Materials Engineering
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URN: urn:nbn:se:su:diva-149798DOI: 10.1021/acs.jpcc.7b08269ISI: 000416202900014OAI: oai:DiVA.org:su-149798DiVA, id: diva2:1167765
Available from: 2017-12-19 Created: 2017-12-19 Last updated: 2017-12-19Bibliographically approved

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Liu, ChangHedström, SvanteCavalca, FilippoDiaz-Morales, OscarNilsson, AndersPettersson, Lars G. M.
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