文献类型：期刊文献

英文题名：First-principles study of transition metal supported on graphyne as single atom electrocatalysts for nitric oxide reduction reaction

作者：Kong, Huijun[1];Dong, Ning[1];Zhang, Wei[3];Jia, Meng[2];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 Mech & Elect Engn, Xinxiang 453003, Peoples R China;[3]Jilin Univ, Inst Theoret Chem, Coll Chem, 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：1226

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：;Scopus(收录号：2-s2.0-85164006821);WOS:【SCI-EXPANDED(收录号:WOS:001028994300001)】；

基金：Acknowledgments 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 Tech-nology Innovation Talents Project of Henan Province (No. 21HAS-TIT021) , and the Major Science and Technology Project of Xinxiang City (No. 21ZD009) .

语种：英文

外文关键词：NO electrocatalytic reduction reaction; DFT calculations; Graphyne; Single -atom catalysts

摘要：NH3 is an important precursor to various chemicals and carbon-free energy carriers, whereas NO is a significant environmental pollutant. The NO electrocatalytic reduction (NOER) is one of the primary methods in reducing pollution via converting NO into useful NH3. The auxiliary action of the catalyst plays a significant role in the speed of the NOER. Therefore, the development of new and inexpensive catalysts with high stability, activity, and selectivity is essential for NOER technologies. The potential of a 3d transition metal (TM) supported on graphyne (GY), as an electrocatalyst for the NOER, was systematically investigated using density functional theory calculations. The results demonstrated that Ni@GY exhibited a low limiting potential (-0.51 V), which indicates good catalytic activity. Therefore, we predict that Ni@GY is a promising and efficient single-atom catalyst for the NOER.