The role of atomic carbon in directing electrochemical CO(2) reduction to multicarbon products
Electrochemical reduction of carbon-dioxide/carbon-monoxide (CO(2)R) to fuels and chemicals presents an attractive approach for sustainable chemical synthesis, but it also poses a serious challenge in catalysis. Understanding the key aspects that guide CO(2)R towards value-added multicarbon (C2+) pr...
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Published in | Energy & environmental science Vol. 14; no. 1 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
United States
Royal Society of Chemistry
23.11.2020
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Subjects | |
Online Access | Get full text |
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Summary: | Electrochemical reduction of carbon-dioxide/carbon-monoxide (CO(2)R) to fuels and chemicals presents an attractive approach for sustainable chemical synthesis, but it also poses a serious challenge in catalysis. Understanding the key aspects that guide CO(2)R towards value-added multicarbon (C2+) products is imperative in designing an efficient catalyst. Herein, we identify the critical steps toward C2 products on copper through a combination of energetics from density functional theory and micro-kinetic modeling. We elucidate the importance of atomic carbon in directing C2+ selectivity and how it introduces surface structural sensitivity on copper catalysts. Overall, this insight enables us to propose two simple thermodynamic descriptors that effectively identify C2+ selectivity on metal catalysts beyond copper and hence it defines an intelligible protocol to screen for materials that selectively catalyze CO(2) to C2+ products. |
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Bibliography: | USDOE Office of Science (SC), Basic Energy Sciences (BES) AC02-76SF00515; SC0004993; SC0021266; AC02-05CH11231 |
ISSN: | 1754-5692 1754-5706 |