文献类型：期刊文献

英文题名：First-principles study of noble metal atom doped Fe(100) as electrocatalysts for nitrogen reduction reaction

作者：Kong, Huijun[1];Ma, Pengfei[2];Zhang, Wei[4];Jia, Meng[3];Song, Wei[1]

第一作者：Kong, Huijun

通讯作者：Song, W[1];Jia, M[2]

机构：[1]Henan Inst Technol, Sch Sci, Xinxiang 453003, Peoples R China;[2]Xinxiang Univ, Sch 3D Printing, Xinxiang 453003, Peoples R China;[3]Xinxiang Univ, Sch Mech & Elect Engn, Xinxiang 453003, Peoples R China;[4]Jilin Univ, Coll Phys, Int Ctr Computat Method & Software, Changchun 130012, Peoples R China

第一机构：Henan Inst Technol, Sch Sci, Xinxiang 453003, Peoples R China

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

卷号：297

外文期刊名：MATERIALS CHEMISTRY AND PHYSICS

收录：;EI(收录号：20230413440370);Scopus(收录号：2-s2.0-85146611935);WOS:【SCI-EXPANDED(收录号:WOS:000925888400001)】；

基金：The authors thank 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. 21HAS- TIT021) , the Major Science and Technology Project of Xinxiang City (No. 21ZD009) and the Education Department of Jilin Province and Science and Technology Plan (No. JJKH20211042KJ) .

语种：英文

外文关键词：NH 3 synthesis; Electrocatalysts; DFT calculations; Dope; Fe(100) surface

摘要：NH3 is one of the most important chemicals on earth and can be used as a chemical feedstock, agricultural fertilizer and hydrogen-rich carrier. Recently, the technology of NH3 synthesis by electrochemical nitrogen reduction reaction (NRR) has attracted extensive attention. The core problem of the NRR is the development of electrocatalysts with high activity, selectivity and stability. Fe is not only a constituent element of biological nitrogenase, but also a widely used catalyst material in industrial NH3 synthesis. Due to the presence of unoc-cupied orbitals, it shows some potential in the process of N2 adsorption and desorption. Therefore, the catalytic activity of Fe(100) for the NRR was studied based on density functional theory, and the electronic properties of Fe(100) were regulated by doping noble metal (NM= Ru, Rh, Pd, Os, Ir, Pt) atoms to reduce the energy barrier and enhance the activity and selectivity of the catalyst. Through the screening of three important processes including N2 adsorption and activation, N2H formation and NH3 desorption, the catalytic activity of Ir atom doped Fe(100) (Ir@Fe(100)) was the highest, and the energy barrier of first hydrogenation step was 0.342 eV. More importantly, Ir@Fe(100) can significantly inhibit the hydrogen evolution reaction. This study can provide some theoretical reference and guidance for the design and preparation of Fe-based catalysts.