Oriented design of triple atom catalysts for electrocatalytic nitrogen reduction with the genetic-algorithm-based global optimization method driven by first principles calculations
Wen Jing Li,Zhen Xin Lou,Hai Yang Yuan,Hua Gui Yang,Hai Feng Wang
出处
期刊:Journal of materials chemistry. A, Materials for energy and sustainability [The Royal Society of Chemistry] 日期:2022-01-01卷期号:10 (30): 16106-16114被引量:11
标识
DOI:10.1039/d2ta03269d
摘要
Triple-atom structure (TAS) shows structural superiority compared to single- and double-atom structures for electrochemical nitrogen reduction reaction. 736 TAS catalysts were explored using genetic-algorithm-based global optimization method and 146 candidates identified.