文献类型：期刊文献

英文题名：Density functional theory study of N2 adsorption and dissociation on 3d transition metal atoms doped Ir(1 0 0) surface

作者：Song, Wei[1]; Peng, Weichao[4]; Ma, Pengfei[5]; Liu, Xiao[1]; Guo, Yongliang[1]; He, Chaozheng[2,3]; Fu, Ling[6]

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] Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China; [5] School of 3D Printing, Xinxiang University, Xinxiang, 453003, China; [6] College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui, 741001, 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：597

外文期刊名：Applied Surface Science

收录：EI(收录号：20222112142450);Scopus(收录号：2-s2.0-85130353290)

语种：英文

外文关键词：Ammonia - Electrolysis - Electronic structure - Nitrogen - Charge transfer - Catalyst activity - Density functional theory - Atoms - Dissociation - Transition metals

摘要：Ammonia is among the chemicals that are produced in large amounts worldwide and therefore play an important role in global economy. Recently, the electrocatalytic nitrogen reduction reaction (NRR) has attracted significant research attention as the most promising technology for ammonia synthesis. Therefore, designing an efficient electrocatalyst is a crucial issue that needs to be addressed. In this study, using density functional theory calculations, we designed a series of electrocatalysts containing 3d transition metal (TM = Ti–Zn) atoms doped on Ir(1 0 0) surface (TM@Ir(1 0 0)) and studied the effect of TM@Ir(1 0 0) on N2 adsorption, activation, and dissociation. The doping of TM atoms regulated the electronic structure of Ir(1 0 0) and promoted its catalytic activity. TM@Ir(1 0 0) (TM = Ti, V, Cr, Mn, Fe, and Co) effectively activated N2, and the N–N bond was elongated to ～ 1.290 ?. The doping of TM atoms promoted charge transfer between N2 and TM@Ir(1 0 0) and activated the N≡N bond, affording high catalytic activity. Furthermore, the dissociation behavior of N2 on TM@Ir(1 0 0) was investigated. Mn@Ir(1 0 0) exhibited the highest catalytic activity and a low energy barrier for N2 dissociation (0.598 eV), making it a potential NRR electrocatalyst. ? 2022