电催化剂
乙醛
化学
密度泛函理论
铜
催化作用
选择性
电化学
解吸
丙醇
环境压力
无机化学
乙醇
有机化学
计算化学
热力学
物理化学
电极
吸附
物理
作者
Stefan J. Raaijman,Maarten Schellekens,Paul J. Corbett,Marc T. M. Koper
标识
DOI:10.1002/anie.202108902
摘要
Reducing CO2 to long-chain carbon products is attractive considering such products are typically more valuable than shorter ones. However, the best electrocatalyst for making such products from CO2 , copper, lacks selectivity. By studying alternate C2+ producing catalysts we can increase our mechanistic understanding, which is beneficial for improving catalyst performance. Therefore, we investigate CO reduction on silver, as density functional theory (DFT) results predict it to be good at forming ethanol. To address the current disagreement between DFT and experimental results (ethanol vs. no ethanol), we investigated CO reduction at higher surface coverage (by increasing pressure) to ascertain if desorption effects can explain the discrepancy. In terms of product trends, our results agree with the DFT-proposed acetaldehyde-like intermediate, yielding ethanol and propanol as C2+ products-making the CO2 electrochemistry of silver very similar to that of copper at sufficiently high coverage.
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