Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

• Published in: Journal of the American Chemical Society Vol. 139; no. 36; pp. 12480 - 12487
• Main Authors: Zhao, Jingxiang, Chen, Zhongfang
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 13.09.2017
• Subjects: ambient temperature; ammonia; boron; boron nitride; catalytic activity; density functional theory; molybdenum; nanosheets; nitrogen; nitrogen fixation; palladium; rhodium; ruthenium; scandium; silver; zinc

The production of ammonia (NH3) from molecular dinitrogen (N2) under mild conditions is one of the most attractive and challenging processes in chemistry. Here by means of density functional theory (DFT) computations, we systematically investigated the potential of single transition metal atoms (Sc...