文献类型：期刊文献

英文题名：A computational study of strained MoS2 as catalysts for the electrocatalytic nitrogen reduction reaction

作者：Song, Wei[1]; Fu, Ling[4]; Ma, Pengfei[5]; Liu, Xiao[1]; Guo, Yongliang[1]; He, Chaozheng[2,3]

第一作者：Song, Wei

机构：[1] School of Science, Henan Institute of Technology, Xinxiang, 453003, China; [2] School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, 710021, China; [3] Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, 710021, China; [4] College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui, 741001, China; [5] School of 3D Printing, Xinxiang University, Xinxiang, 453003, China

第一机构：School of Science, Henan Institute of Technology, Xinxiang, 453003, China

通讯机构：[2]School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, 710021, China

年份：2022

卷号：1259

外文期刊名：Journal of Molecular Structure

收录：EI(收录号：20221011757524);Scopus(收录号：2-s2.0-85125748828)

语种：英文

外文关键词：Desorption - Design for testability - Calculations - Nitrogen - Ammonia - Electrocatalysts - Layered semiconductors - Catalyst activity - Molybdenum compounds

摘要：Electrocatalytic nitrogen reduction reaction (NRR) is a green and sustainable method for ammonia (NH3) synthesis, and electrocatalytic NRR may be a potential substitute for the industrial Haber–Bosch NH3 synthesis process. However, it is very necessary to develop efficient and low-cost NRR electrocatalysts because of the poor catalytic activity, strong competitiveness of the hydrogen evolution reaction (HER), and low yield of NH3 for the currently reported NRR electrocatalysts. In this study, using the first-principles computational simulation, the catalytic activity of the MoS2 catalyst, combining S defect and stress, for the NRR is systematically studied. The N2H formation and NH3 desorption are very important steps in the NRR process. Through screening, it is indicated that S vacancy is the active center, and the stress can improve the catalytic activity. Further, it is preliminarily judged that the strained MoS2 with a stress increase of 4% can effectively promote N2H formation and NH3 desorption; it is superior to the catalysts under other stress conditions, and it can considerably inhibit the HER. Our results provide an important theoretical basis for the application of the strained MoS2 catalyst in the field of the NRR and provide a reasonable design principle for the further discovery of high-performance catalysts. ? 2022 Elsevier B.V.