氮化硼
催化作用
铜
甲烷
甲醇
材料科学
密度泛函理论
离解(化学)
吸附
硼
分子
解吸
无机化学
化学工程
物理化学
化学
计算化学
纳米技术
有机化学
冶金
工程类
作者
Sanmei Wang,Xin Yue,Jinyun Yuan,Liangbing Wang,Wenhua Zhang
出处
期刊:Nanoscale
[The Royal Society of Chemistry]
日期:2022-01-01
卷期号:14 (14): 5447-5453
被引量:8
摘要
Direct conversion of methane to methanol (DMTM) under mild conditions is one of the most attractive and challenging processes in catalysis. By using density functional theory calculations, we systematically investigate the catalytic performance of Cu single atoms supported on O-doped BN in different coordination environments as a DMTM catalyst. Computations demonstrate that Cu coordinated with one O atom and two N atoms on O-doped BN (Cu1/O1N2-BN) exhibited the highest catalytic activity for DMTM at room temperature with quite a low rate-determining step energy barrier of 0.46 eV. The moderate adsorption of *O atoms, selective stabilization of CH3 species, and easy desorption of CH3OH are responsible for the unique activity of Cu1/O1N2-BN for DMTM. In addition, the adsorption free energy of *O atoms produced by the dissociation of O-donor molecules is a suitable descriptor for predicting the catalytic performance of materials and accelerating the discovery of catalysts for DMTM. This work opens new avenues to develop highly efficient catalysts for DMTM.
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