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Updated: Sep 29, 2025
Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Direct conversion of methane to methanol on boron nitride-supported copper single atoms
Sanmei Wang1,2, Yue Xin1, Jinyun Yuan3
1State Key Laboratory for Powder Metallurgy, School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083, P. R. China. wanglb@csu.edu.cn.
Abstract:
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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