文献类型：期刊文献

英文题名：Borophene Nanoribbons via Strain Engineering for the Hydrogen Evolution Reaction: A First-Principles Study

作者：Wang, Xiaoyuan[1];Wu, Rongyao[1];Tian, Pengfei[1];Yan, Yabin[1];Gao, Yang[1];Xuan, Fuzhen[1]

机构：[1]East China Univ Sci & Technol, Key Lab Pressure Syst & Safety, Minist Educ, Sch Mech Power & Engn, Shanghai 200237, Peoples R China

年份：2021

卷号：125

期号：31

起止页码：16955

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20213310780892);WOS:【SCI-EXPANDED(收录号:WOS:000685650400008)】；

基金：Y.G. thanks the support of National Key Research and Development Program o f China (g r a n t no. 2018YFA0704604), Joint Fund of Ministry of Education of China for Equipment Preresearch (grant no. 6141A02022136), the Shanghai Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning, and Shanghai Rising Star Program (A type) (grant no. 18QA1401300). X.W. thanks the support of NSFC 11602252. Y. Y. thanks the support of Natural Science Foundation of Shanghai (grant no. 19ZR1413200), Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning. F.X. thanks the support of NSFC 51835003.

语种：英文

外文关键词：Catalyst activity - Free energy - Strain - Gibbs free energy - Hydrogen - Calculations

摘要：Borophene has been reported to be a promising catalyst for the hydrogen evolution reaction (HER) in recent research studies; however, as a new-born two-dimensional material, there are a lot of issues still remain to be explored. In the present study, we explore the catalytic performance of borophene nanoribbons (BNRs) using first-principles calculations. Our calculations show that BNRs can be highly active edge-dependent catalysts for the hydrogen evolution reaction. The effects of the nanoribbon width and strain engineering on the catalytic performance of BNRs are further studied, and it was found that the width has no effect on the catalytic activity of armchair BNRs (ABNRs). On the other hand, the strain engineering is an effective method to significantly improve the catalytic activity of ABNRs. A Gibbs free energy of Delta G(H) approximate to 0 is achieved at a critical compressive strain of epsilon(C) = -2%, suggesting that the ABNRs can be a catalyst for an ultrafast HER through the modulation of strain engineering. In addition, the projected B-2p(z) densities of states of ABNRs with different applied strains are analyzed to deeply understand the mechanism of strain engineering and the extra pi bonds of edge reconstruction, which are modulated by strain-induced charge delocalization. The current study gives some critical insights into the catalytic activity of BNRs for the hydrogen evolution reaction.