Defective h-BN sheet embedded atomic metals as highly active and selective electrocatalysts for NH3 fabrication via
Peng-Fei Sun1, Wen-Liang Wang, Xiang Zhao
1Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, China. dangjs@snnu.edu.cn.
Abstract:
NO electrochemical reduction (NOER) is a promising route for the removal of pollutant NO and the production of ammonia. In this work, by means of first-principles computations, we designed a series of single atom catalysts consisting of atomic transition metals anchored onto defective hexagonal boron nitride (h-BN) with boron vacancies (TM@h-BN). Among all nine candidates, our results revealed that Cu@h-BN and Ni@h-BN showed excellent NOER performances with relatively low limiting potentials of 0.23 and 0.31 V, respectively, which are comparable to (or even better than) that of the benchmark Pt catalyst (0.25 V). Moreover, Cu@h-BN and Ni@h-BN can significantly inhibit the competitive hydrogen evolution reaction, suggesting that the promoted ammonia formation is a low-potential and highly selective process.
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