掺杂剂
密度泛函理论
催化作用
反应性(心理学)
材料科学
兴奋剂
氧化物
化学物理
烷烃
面(心理学)
活化能
氢
氧化钴
物理化学
化学
计算化学
有机化学
光电子学
五大性格特征
心理学
替代医学
医学
冶金
人格
社会心理学
病理
作者
Victor Fung,Franklin Feng Tao,De‐en Jiang
出处
期刊:Chemcatchem
[Wiley]
日期:2017-11-15
卷期号:10 (1): 244-249
被引量:24
标识
DOI:10.1002/cctc.201700960
摘要
Abstract The surface doping of a metal oxide can tune its catalytic performance, but it remains unclear how the tuning depends on the dopant type and the surface facet. Herein we study doped Co 3 O 4 (1 1 1) and (3 1 1) surface facets using first‐principles density functional theory (DFT) to obtain general descriptors for oxygen reactivity (which include vacancy formation energy and hydrogen adsorption energy) and correlate them to ethane C−H activation energy as a measure of the catalytic performance. The periodic trends of the dopants are investigated for a total of 20 dopants, namely, the elements from K to Ge. We find strong linear correlations between the oxygen reactivity descriptors and the computed energy barriers. We also discover a strong surface facet sensitivity among certain dopants such that different surface orientations and sites lead to different or even the opposite dopant performance. This work provides a useful guide for dopant performance in ethane activation on the two very different Co 3 O 4 surfaces.
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