Descriptor‐Driven Design of Dual‐Active‐Site Electrocatalysts for Ammonia Synthesis
Chaoqun Ma, Fukai Feng, Huaifang Zhang, Gang Lin, Jing Xia, Xiaojuan Zhu, Xiao Ma, Caihong He, Sumei Han, Yingxue Du, Wenbin Cao, Xiangmin Meng, Yang Song, Lijie Zhu, An‐Liang Wang, Qipeng Lu
Abstract
Abstract The electrocatalytic nitrate reduction reaction (NO 3 RR) offers a sustainable route to convert nitrate (NO 3 − ) pollutants into value‐added ammonia (NH 3 ). However, the NO 3 RR process still suffers from sluggish kinetics due to unfavorable NO 3 − adsorption and limited active hydrogen (*H) availability. Optimizing NO 3 − adsorption and increasing *H supply can enhance catalytic performance, yet incorporating these improvements into the rational design of high‐performance catalysts remains challenging. Here, a descriptor‐guided intermetallic design strategy is proposed that synergistically integrates NO 3 − ‐adsorbing metal sites with *H‐supplying counterparts to enhance NO 3 RR performance. Density functional theory calculations indicate that Co possesses ideal NO 3 − adsorption energy, while Ge effectively supplies *H. By constructing atomic ordered Co‐Ge intermetallic compounds (IMCs), NO 3 − adsorption and *H supply are simultaneously optimized. Among seven thermodynamically stable Co‐Ge IMCs, hexagonal Co 7 Ge 4 ( h ‐Co 7 Ge 4 ) exhibits the most favorable limiting potential and NH 3 selectivity, identifying it as the most promising NO 3 RR electrocatalyst. Experimental results confirm that carbon‐supported h ‐Co 7 Ge 4 /C achieves a FE of 97.8% and good stability, outperforming most reported NO 3 RR electrocatalysts.