Issue 40, 2024

Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalysts

Abstract

This theoretical investigation explores sustainable methods for ammonia synthesis by evaluating the effectiveness of dual-atom catalysts composed of transition metals anchored on boron α- and β12-sheet substrates for the electrochemical nitrogen reduction reaction. Utilizing density-functional theory, this study identifies enhancements in N2 adsorption capabilities, crucial for mitigating kinetic limitations in the electrochemical nitrogen reduction reaction. The research delves into the charge redistribution mechanisms between the catalyst and nitrogen, emphasizing the pivotal role of metal oxidation states and charge injection into nitrogen in influencing nitrogen binding and subsequent electrochemical reduction steps. Furthermore, this work defines optimal conditions for catalytic efficiency by identifying a specific range for the binding strength of reaction intermediates, ensuring the effectiveness of the Sabatier principle in terms of N2 binding. These insights significantly enhance the current understanding of catalyst design for the electrochemical nitrogen reduction reaction and provide a robust theoretical foundation for developing more efficient ammonia production systems.

Graphical abstract: Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalysts

Supplementary files

Article information

Article type
Paper
Submitted
19 Jun 2024
Accepted
12 Aug 2024
First published
13 Aug 2024
This article is Open Access
Creative Commons BY-NC license

J. Mater. Chem. A, 2024,12, 27443-27451

Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalysts

Y. Han, M. Jo, H. Lim and S. Lee, J. Mater. Chem. A, 2024, 12, 27443 DOI: 10.1039/D4TA04256E

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