Coordination tunes the activity and selectivity of the nitrogen reduction reaction on single-atom iron catalysts: a computational study - Jiao, Dongxu; Liu, Yuejie; Cai, Qinghai; Zhao, Jingxiang (Journal of materials chemistry. A, Materials for energy and sustainability, 2021)
Keywords: 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