产品分销
化学
密度泛函理论
电化学
催化作用
碳纤维
结合能
面(心理学)
还原(数学)
计算化学
物理化学
材料科学
有机化学
电极
核物理学
人格
物理
复合材料
几何学
复合数
社会心理学
数学
心理学
五大性格特征
作者
Alexander Bagger,Wen Ju,Ana Sofía Varela,Peter Strasser,Jan Rossmeisl
标识
DOI:10.1021/acscatal.9b01899
摘要
For CO2 reduction reactions, the Cu catalyst is unique, as compared with other metals, because of its ability to produce a wide range of hydrocarbon and oxygenated products. Previously, we have shown that Cu has the unique property of binding CO* without having H* UPD (underpotential deposited). However, the product distribution from Cu depends highly on the exact nature of the Cu surface. In this work, we investigate a series of Cu facets to understand how they affect the product distribution. Some carbon–carbon (CC)-coupled products are statistically shown to highly correlate, while other CC products correlate with C1 products. We avoid studying the complex reaction network of the CO2 reduction reaction and focus instead on descriptors for the Cu facet product distribution. The coordination number distribution and the binding energies of the intermediates calculated by density functional theory are investigated as descriptors. The binding energies are close for the Cu facets, and the variation shows that two noncorrelating (orthogonal) binding energies contain up to 70% of the information from the binding energies. Further, structural analysis allows us to uniquely identify the (100)×(110) step sites as specific ethanol-producing sites from the CO2 reduction reaction
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