期刊
CATALYSIS TODAY
卷 288, 期 -, 页码 74-78出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cattod.2017.02.028
关键词
CO2 reduction reaction; Electrochemistry; Scaling relation; Porphyrine structures
资金
- flagship Climate KIC/EnCO2re program as part of the Horizon EU
- Carlsberg Foundation [CF15-0165]
Currently, no catalysts are completely selective for the electrochemical CO2 Reduction Reaction (CO2RR). Based on trends in density functional theory calculations of reaction intermediates we find that the single metal site in a porphyrine-like structure has a simple advantage of limiting the competing Hydrogen Evolution Reaction (HER). The single metal site in a porphyrine-like structure requires an ontop site binding of hydrogen, compared to the hollow site binding of hydrogen on a metal catalyst surface. The difference in binding site structure gives a fundamental energy-shift in the scaling relation of similar to 0.3 eV between the COOH* vs. H* intermediate (CO2RR vs. HER). As a result, porphyrine-like catalysts have the advantage over metal catalyst of suppressing HER and enhancing CO2RR selectivity. (C) 2017 Elsevier B.V. All rights reserved.
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