Dopant-vacancy activated tetragonal transition metal selenide for hydrogen evolution electrocatalysis |
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| Institution: | 1. School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China;2. School of Materials Science and Engineering, Xi''an University of Science and Technology, Xi''an 710054, China;3. Advanced Interdisciplinary Institute of Environment and Ecology, Beijing Normal University, Zhuhai 519087, China;1. Department of Environmental Science and Engineering, Xi''an Jiaotong University, Xi''an 710049, China;2. Research Institute of Xi''an Jiaotong University, Hangzhou 311200, China;1. Department of Dermatology, the Second Hospital Affiliated to Xi''an Jiaotong University, Xi''an 710061, China;2. School of Chemical Engineering and Technology, Xi''an Jiaotong University, Xi''an 710049, China;3. Infectious Disease Department, the Second Xiangya Hospital of Central South University, Changsha 410011, China;4. Pooling Medical Research Institutes, Hangzhou 310053, China;5. Department of Pharmacy, Shaanxi Provincial People''s Hospital, Xi''an 710068, China;1. Guangling College, Yangzhou University, Yangzhou 225009, China;2. School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225009, China;1. State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy, College of Life Sciences and KLMDASR of Tianjin, Nankai University, Tianjin 300353, China;2. School of Chemistry, Tiangong University, Tianjin 300387, China;1. Department of Chemistry, Jinan University, Guangzhou 510632, China;2. Department of Orthopedics, Affiliated Hospital of Guangdong Medical University, Zhanjiang 524001, China;1. Hospital of Stomatology, Jilin University, Changchun 130021, China;2. School of Materials Science and Engineering, Hainan University, Haikou 570228, China;3. State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, China;4. School of Stomatology, China Medical University, Shenyang 110001, China;5. Jilin Provincial Key Laboratory of Tooth Development and Bone Remodeling, Changchun 130021, China |
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| Abstract: | Hydrogen production from water electrolysis using renewable electricity is a highly promising route to solve the energy crisis of human society. The tetragonal 3d-transition metal selenide with metallic feature has been discovered to efficiently catalyze the hydrogen evolution electrocatalysis; however, its performance is still unsatisfactory and further improvement is necessary. Herein, the hydrogen evolution reaction of the functional tetragonal 3d-transition metal selenide with the heteroatom-dopant as well as cationic vacancy is fully investigated by means of density functional theory calculations. Our results identify 53 promising candidates endowed with good activity due to the absolute free energy of hydrogen adsorption |?GH| ≤ 0.30 eV wherein 15 candidates with |?GH| ≤ 0.09 eV possess compelling performance in comparison with the benchmark Pt material. Interestingly, the functional CuSe systems account for 29 out of 53 candidates, being high attractive for experimental synthesis. According to the analysis of electronic structure, the enhanced performance stems from the upshift of the sp orbitals, which benefits for the improved affinity toward hydrogen capture. This work provides new direction and guidance for the design of novel electrocatalysts. |
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