Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 114, Issue 26, Pages 6685-6688Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1702405114
Keywords
electrochemical reduction of CO2; Cu metal embedded in oxidized matrix; density functional theory; CO2 activation; CO dimerization
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Funding
- Joint Center for Artificial Photosynthesis, a Department of Energy (DOE) Energy Innovation Hub
- Office of Science of the US DOE [DE-SC0004993]
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We propose and validate with quantum mechanics methods a unique catalyst for electrochemical reduction of CO2 (CO2RR) in which selectivity and activity of CO and C-2 products are both enhanced at the borders of oxidized and metallic surface regions. This Cu metal embedded in oxidized matrix (MEOM) catalyst is consistent with observations that Cu2O-based electrodes improve performance. However, we show that a fully oxidized matrix (FOM) model would not explain the experimentally observed performance boost, and we show that the FOM is not stable under CO2 reduction conditions. This electrostatic tension between the Cu+ and Cu-0 surface sites responsible for the MEOM mechanism suggests a unique strategy for designing more efficient and selective electrocatalysts for CO2RR to valuable chemicals (HCOx), a critical need for practical environmental and energy applications.
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