Rational Design of Atomic Site Catalysts for Electrocatalytic Nitrogen Reduction Reaction: One Step Closer to Optimum Activity and Selectivity

Yiran Ying; Ke Fan; Jinli Qiao; Haitao Huang

doi:10.1007/s41918-022-00164-4

Electrochemical Energy Reviews ›› 2022, Vol. 5 ›› Issue (3) DOI: 10.1007/s41918-022-00164-4

Review Article

Rational Design of Atomic Site Catalysts for Electrocatalytic Nitrogen Reduction Reaction: One Step Closer to Optimum Activity and Selectivity

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¹Department of Applied Physics and Research Institute for Smart Energy, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, China

²State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, College of Environmental Science and Engineering, Donghua University, 2999 Renmin North Road, 201620, Shanghai, China

^c qiaojl@dhu.edu.cn

^d aphhuang@polyu.edu.hk

Yiran Ying

received his B.S. in Applied Physics and B.Eng. in Computer Science and Technology (the dual degree) from the University of Science and Technology of China in 2016. Currently, he is a Ph.D. candidate in the Department of Applied Physics, The Hong Kong Polytechnic University under the supervision of Prof. Haitao Huang. His research interests include computational design of electro/photo-catalysts as well as novel two-dimensional materials.

Ke Fan

received her M.Sc. in theoretical physics from the Renmin University of China. Currently, she is a Ph.D. candidate in the Department of Applied Physics, The Hong Kong Polytechnic University under the supervision of Prof. Haitao Huang. Her research interests include computational design of low-dimensional materials for metal-ion and metal-sulfur batteries.

Jinli Qiao

is a professor in the College of Environmental Science and Engineering, Donghua University, China. Her current research interest is electrochemical energy storage and conversion including fuel cells, metal-air batteries, CO₂/N₂ electroreduction and capacitors. She is now the vice-president and the board committee member of International Academy of Electrochemical Energy Science (IAOEES), an Associate Editor of Electrochemical Energy Reviews (EER).

Haitao Huang

is a professor in the Department of Applied Physics and Research Institute for Smart Energy, The Hong Kong Polytechnic University. His current research interests include electrochemical energy storage and conversion, and ferroelectric materials for energy applications. He is currently the board committee member of the International Academy of Electrochemical Energy Science (IAOEES).

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Abstract

The electrocatalytic nitrogen reduction reaction (NRR) has been one of the most intriguing catalytic reactions in recent years, providing an energy-saving and environmentally friendly alternative to the conventional Haber–Bosch process for ammonia production. However, the activity and selectivity issues originating from the activation barrier of the NRR intermediates and the competing hydrogen evolution reaction result in the unsatisfactory NH₃ yield rate and Faradaic efficiency of current NRR catalysts. Atomic site catalysts (ASCs), an emerging group of heterogeneous catalysts with a high atomic utilization rate, selectivity, and stability, may provide a solution. This article undertakes an exploration and systematic review of a highly significant research area: the principles of designing ASCs for the NRR. Both the theoretical and experimental progress and state-of-the-art techniques in the rational design of ASCs for the NRR are summarized, and the topic is extended to double-atom catalysts and boron-based metal-free ASCs. This review provides guidelines for the rational design of ASCs for the optimum activity and selectivity for the electrocatalytic NRR.

Graphical Abstract

Rational design of atomic site catalysts (ASCs) for nitrogen reduction reaction (NRR) has both scientific and industrial significance. In this review, the recent experimental and theoretical breakthroughs in the design principles of transition metal ASCs for NRR are comprehensively discussed, and the topic is also extended to double-atom catalysts and boron-based metal-free ASCs.

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Yiran Ying, Ke Fan, Jinli Qiao, Haitao Huang. Rational Design of Atomic Site Catalysts for Electrocatalytic Nitrogen Reduction Reaction: One Step Closer to Optimum Activity and Selectivity. Electrochemical Energy Reviews, 2022, 5(3): DOI:10.1007/s41918-022-00164-4