Coordination tunes the activity and selectivity of the nitrogen reduction reaction on single-atom iron catalysts: a computational study

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 9; no. 2; pp. 1240 - 1251
• Main Authors: Jiao, Dongxu, Liu, Yuejie, Cai, Qinghai, Zhao, Jingxiang
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.01.2021
• Subjects: Ammonia; Boron; Catalysts; Catalytic activity; Chemical reduction; Chemical synthesis; Computer applications; Coordination; Density functional theory; Electrocatalysts; Electrochemistry; Electronic structure; Hydrogen evolution reactions; hydrogen production; Iron; Nitrogen; Selectivity; Single atom catalysts; thermodynamics

Tuning the electronic structure of a single-atom catalyst (SAC) by controlling its coordination has been recently shown to be a rather promising strategy for further improving its catalytic performance in some electrochemical reactions. Herein, by means of density functional theory (DFT) computation...