Understanding the activity of carbon-based single-atom electrocatalysts from ab initio simulations

• Main Authors: Zhong, Lixiang, Zhang, Liming, Li, Shuzhou
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2023
• Subjects: Science::Chemistry::Physical chemistry::Catalysis; Engineering::Materials; Ab Initio Simulations; Charge Capacities
• Online Access: https://hdl.handle.net/10356/165082
• Institution: Nanyang Technological University

Heterogeneous single-atom catalysis has attracted great research interest in recent years. The atomically dispersed metal atoms, which are generally active sites in single-atom catalysts, could result in unconventional reaction mechanisms due to the site confinement of reaction intermediates. Their...