文献类型：期刊文献

英文题名：Computational investigation of MnIr and FeIr electrocatalyst for nitrogen reduction reaction

作者：Ma, Pengfei[1];Li, Chensi[2];Zhang, Wei[4];Jia, Meng[3,6];Song, Wei[2,5]

通讯作者：Song, W[1];Jia, M[2]

机构：[1]Xinxiang Univ, Sch 3D Printing, Xinxiang, Peoples R China;[2]Henan Inst Technol, Sch Sci, Xinxiang, Peoples R China;[3]Xinxiang Univ, Sch Mech & Elect Engn, Xinxiang, Peoples R China;[4]Jilin Univ, Inst Theoret Chem, Coll Chem, Changchun, Peoples R China;[5]Henan Inst Technol, Sch Sci, Xinxiang 453003, Peoples R China;[6]Xinxiang Univ, Sch Mech & Elect Engn, Xinxiang 453003, Peoples R China

第一机构：新乡学院

通讯机构：[1]corresponding author), Henan Inst Technol, Sch Sci, Xinxiang 453003, Peoples R China;[2]corresponding author), Xinxiang Univ, Sch Mech & Elect Engn, Xinxiang 453003, Peoples R China.|[1107111]新乡学院机电工程学院;[11071]新乡学院;

年份：2023

外文期刊名：ELECTROANALYSIS

收录：;EI(收录号：20231914063085);Scopus(收录号：2-s2.0-85158053320);WOS:【SCI-EXPANDED(收录号:WOS:000980507700001)】；

基金：Acknowledgments This research is supported by Natural Science Foundation of Henan Department of Education (No. 22A150009), the Doctor Initial Research Program of Henan Institute of Technology (No. KQ2006), the Science and Technology Innovation Talents Project of Henan Province (No. 21HASTIT021), the Major Science and Technology Project of Xinxiang City (No. 21ZD009).

语种：英文

外文关键词：Alloy; DFT calculations; electrocatalysts'; Ir(100); nitrogen reduction reaction

摘要：NH3 is not only an important component of agricultural and industrial production, but also an extremely promising energy carrier and storage intermediate. Currently, the Haber-Bosch process used in industry for NH3 production has shortcomings such as high energy consumption and low output. The electrocatalytic nitrogen reduction reaction (NRR) can improve the route and conditions of NH3 synthesis through high-efficient electrocatalyst, and realize the production mode of high efficiency and low energy consumption. Therefore, the design and synthesis of the NRR electrocatalysts with high catalytic performance are very important. Here, the first principles calculation based on density functional theory was used to form alloy catalysts by using Mn and Fe atoms instead of nine Ir atoms on the surface of Ir(100), and the electrocatalytic performance of the NRR was systematically studied. The results showed that N-2 could be stably adsorbed on Mn-9@Ir(100) and Fe-9@Ir(100) in the side-on configuration. The possible reaction pathways were analyzed and discussed, and the enzymatic pathway was determined to be the best. Through the simulation of the entire NRR process, it was found that the limit potential was only -0.659 and -0.647 V for Mn-9@Ir(100) and Fe-9@Ir(100). In addition, the electronic properties of Mn-9@Ir(100) and Fe-9@Ir(100) were analyzed utilizing charge density difference and density of states, and the reasons for their high activity were obtained. We hope this work can not only reduce the number of noble metals and develop highly active catalysts, but also provide theoretical support and guidance for the catalytic mechanism of alloy electrocatalysts.