Structure Effects on the Energetics of the Electrochemical Reduction of CO2 by Copper Surfaces

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Polycrystalline copper electrocatalysts have been experimentally shown to be capable of reducing CO{sub 2} into CH{sub 4} and C{sub 2}H{sub 4} with relatively high selectivity, and a mechanism has recently been proposed for this reduction on the fcc(211) surface of copper, which was assumed to be the most active facet. In the current work, we use computational methods to explore the effects of the nanostructure of the copper surface and compare the effects of the fcc(111), fcc(100) and fcc(211) facets of copper on the energetics of the electroreduction of CO{sub 2}. The calculations performed in this study generally show that ... continued below

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Durand, William August 19, 2011.

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Polycrystalline copper electrocatalysts have been experimentally shown to be capable of reducing CO{sub 2} into CH{sub 4} and C{sub 2}H{sub 4} with relatively high selectivity, and a mechanism has recently been proposed for this reduction on the fcc(211) surface of copper, which was assumed to be the most active facet. In the current work, we use computational methods to explore the effects of the nanostructure of the copper surface and compare the effects of the fcc(111), fcc(100) and fcc(211) facets of copper on the energetics of the electroreduction of CO{sub 2}. The calculations performed in this study generally show that the intermediates in CO{sub 2} reduction are most stabilized by the (211) facet, followed by the (100) facet, with the (111) surface binding the adsorbates most weakly. This leads to the prediction that the (211) facet is the most active surface among the three in producing CH{sub 4} from CO{sub 2}, as well as the by-products H{sub 2} and CO. HCOOH production may be mildly enhanced on the more close-packed surfaces ((111) and (100)) as compared to the (211) facet, due to a change in mechanism from a carboxyl intermediate to a formate intermediate. The results are compared to experimental data on these same surfaces; the predicted trends in voltage requirements are consistent between the experimental and computational data.

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  • Journal Name: Submitted to Surface Science; Journal Volume: 605; Journal Issue: 15-16

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  • Report No.: SLAC-PUB-14396
  • Grant Number: AC02-76SF00515
  • DOI: 10.1016/j.susc.2011.04.028 | External Link
  • Office of Scientific & Technical Information Report Number: 1022478
  • Archival Resource Key: ark:/67531/metadc835629

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Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • August 19, 2011

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  • May 19, 2016, 3:16 p.m.

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  • Dec. 2, 2016, 12:52 p.m.

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Durand, William. Structure Effects on the Energetics of the Electrochemical Reduction of CO2 by Copper Surfaces, article, August 19, 2011; United States. (digital.library.unt.edu/ark:/67531/metadc835629/: accessed May 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.