Theoretical screening of double-atom metals anchored on defective boron nitride for N2 reduction

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-07-19 DOI:10.1007/s11144-024-02691-1

Xin Lian, Xinlin Tang, Haiyue Liao, Wenlong Guo, Yunhuai Zhang, Guangyong Gao

引用次数: 0

Abstract

Density function theory (DFT) calculations are employed to investigate double transition metal atoms anchored on the defective boron nitride for N₂ reduction in this work. By comparing the stability, N₂ adsorption energy, selectivity and activity of NRR, Mn₂@d-BN with N defect, and TM₂@d-BN (TM = Fe, V, Co and Mn) with B defect are selected as candidates. Moreover, the result shows that Mn dimer anchored on BN with B defect exhibit excellent catalytic performance for nitrogen reduction via alternating mechanism, with the potential of − 0.44 V. With regard to this work, we provide a screening scheme to explore highly efficient double-atom metals catalysts for the electrocatalytic nitrogen reduction reaction.

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锚定在缺陷氮化硼上的双原子金属用于还原 N2 的理论筛选

本研究采用密度函数理论（DFT）计算方法研究了锚定在有缺陷的氮化硼上的双过渡金属原子对 N2 的还原作用。通过比较 NRR 的稳定性、N2 吸附能、选择性和活性，选择了具有 N 缺陷的 Mn2@d-BN 和具有 B 缺陷的 TM2@d-BN（TM = Fe、V、Co 和 Mn）作为候选物。此外，研究结果表明，锚定在具有 B 缺陷的 BN 上的二聚态锰通过交替机理对氮还原反应具有优异的催化性能，其电位为 - 0.44 V。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.