Work

Multi-site activation in metal-doped CuPd alloy catalysts enhances nitrate electroreduction to ammonia

Year: 2025

Type: article

Abstract: The electrochemical nitrate reduction reaction (NO 3 RR) represents an environmentally friendly pathway for ammonia production and nitrate purification while the development of efficient NO 3 RR catalysts is crucial to achieve a high performance. In this study, a series of transition metal-doped CuPd alloy (TM-CuPd, TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni) were explored as NO 3 RR catalysts through density functional theory calculation. Multi-site active center was designed to explore the structure-performance relation on TM-CuPd catalysts for NO 3 RR. Notably, Mn–CuPd was proposed to provide a unique combination of high activation ability for NO 3 − and robust protonation ability for intermediates, leading to excellent catalytic performance with the reaction free energy change of 0.14 eV for the potential limiting step of Mn–CuPd in the NO 3 RR. In essence, the excellent activity of Mn–CuPd catalyst benefits from the highly flexible adsorption behavior of intermediates on the multi-site active center, which effectively optimizes the reaction pathway.

Source: Materials Today Sustainability

DOI: 10.1016/j.mtsust.2025.101104

Authors: Chen Zhao, Tong-Hui Wang, Zhi Wen Chen, Zi Wen, Qing Jiang

Institutions: Jilin University, Key Laboratory of Automobile Materials, Ministry of Education, Jilin University

Language: English

Topic: Ammonia Synthesis and Nitrogen Reduction

Subfield: Catalysis

Field: Chemical Engineering

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,530

Funders: Innovative Research Group Project of the National Natural Science Foundation of China, National Natural Science Foundation of China, Ministry of Education of the People's Republic of China, National Key Research and Development Program of China