Optimizing Nitrate Reduction to Ammonia via Modulating Adsorption–Desorption Dynamics with High-Entropy CuNiCoZnMn Alloy Catalysts

• DOI: 10.1021/acsami.4c07339
• Publication Date: 2024-08-08T05:22:50Z
• Authors: Kun Zhang; Zunjie Zhang; Tianfang Yang; Shuaitong Wang; Shizhe Liu; Ziwei Zhao; Shixiang Hu; Zhichao Ma; Jinrui Huang; Yingjie Yang; Ye Chen; Bingcheng Ge
• Keywords: Ammonia production; Selective catalytic reduction

NO3RR synthesis of ammonia is a complex eight-electron reaction involving multiple steps and intermediates, in which NO3– adsorption NH3 desorption are crucial. The Cu-based high entropy quinary alloy catalyst has good surface ability for the reduction nitric acid to ammonia. Here, catalytic sites were coordinated by constructing CuNiCoZnMn alloys adjust electronic structure facilitate substrate thus optimize whole path. Based on ternary CuNiCo, introduction Zn element continues reduce energy barrier, Mn enhance initial so that target product can be quickly held released accelerate production yield Faraday efficiency obtained reached 723.7 μmol h–1 cm–2 96.6%, respectively, at −0.35 V vs RHE potential. density functional theory calculations showed (NO3– *NO3–) adsorption-free change (*NH3 NH3) desorption-free −2.50, 0.072 eV, significantly better than those CuNiC quaternary CuNiCoZn −2.02, 0.544 eV −1.97, 0.217 eV.