Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory

• Main Authors: Li, Huanhuan, Wu, Yong, Li, Lei, Gong, Yinyan, Niu, Lengyuan, Liu, Xinjuan, Wang, Tao, Sun, Changqing, Li, Can
• Other Authors: School of Electrical and Electronic Engineering
• Format: Article
• Language: English
• Published: 2020
• Subjects: Engineering::Electrical and electronic engineering; Single–atom Catalysis; Graphitic Carbon Nitride
• Online Access: https://hdl.handle.net/10356/142166
• Institution: Nanyang Technological University

Single–atom catalysis is an effective method to improve the catalytic efficiency. With the aid of density functional theory calculations, we investigated the thermodynamic performances during water splitting besides the structural and electronic performances of monolayer g–C 3 N 4 embedded with sing...