| Monolayer MoSi (2) N4-x as promising electrocatalyst for hydrogen evolution reaction: A DFT prediction | |
| Qian, Wangwang1,2; Chen, Zhe1,3; Zhang, Jinfeng4; Yin, Lichang1,2,4 | |
| Corresponding Author | Zhang, Jinfeng(jfzhang@chnu.edu.cn) ; Yin, Lichang(lcyin@imr.ac.cn) |
| 2022-02-10 | |
| Source Publication | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| ISSN | 1005-0302 |
| Volume | 99Pages:215-222 |
| Abstract | The density functional theory (DFT) calculations have been performed to investigate the catalytic properties of monolayer MoSi 2 N 4 for hydrogen evolution reaction (HER). The DFT results show that similar to the majority of other two-dimensional (2D) materials, the pristine MoSi 2 N 4 is inert for HER due to its weak affinity toward hydrogen, while monolayer MoSi 2 N 4- x ( x = 0-0.25) exhibits the highly desirable HER catalytic activities by introducing surface nitrogen vacancy (NV). The predicted HER overpotential (0-60 mV) of monolayer MoSi 2 N 4- x is lower than that (90 mV) of noble metal Pt, when the concentration of surface NV is lower than 5.6%. Electronic structure calculations show that the spin-polarized states appear around the Fermi level after introducing surface NV, thus making the surface NV on 2D MoSi 2 N 4 a quite suitable site for HER. Moreover, the HER activity of MoSi 2 N 4- x is highly dependent on the surface NV concentration, which can be further related to the center of Si-3p band. Our results demonstrate that the newly discovered 2D MoSi 2 N 4 can be served as a promising electrocatalyst for HER via appropriate defect engineering. (c) 2022 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology. |
| Keyword | Hydrogen evolution reaction Electrocatalyst 2D material MoSi 2 N 4 Surface nitrogen vacancy |
| Funding Organization | National Natural Science Founda-tion of China |
| DOI | 10.1016/j.jmst.2021.06.004 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Founda-tion of China[51972312] ; National Natural Science Founda-tion of China[51472249] |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000750043000006 |
| Publisher | JOURNAL MATER SCI TECHNOL |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/173577 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhang, Jinfeng; Yin, Lichang |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China 4.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Peoples R China |
| Recommended Citation GB/T 7714 | Qian, Wangwang,Chen, Zhe,Zhang, Jinfeng,et al. Monolayer MoSi (2) N4-x as promising electrocatalyst for hydrogen evolution reaction: A DFT prediction[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2022,99:215-222. |
| APA | Qian, Wangwang,Chen, Zhe,Zhang, Jinfeng,&Yin, Lichang.(2022).Monolayer MoSi (2) N4-x as promising electrocatalyst for hydrogen evolution reaction: A DFT prediction.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,99,215-222. |
| MLA | Qian, Wangwang,et al."Monolayer MoSi (2) N4-x as promising electrocatalyst for hydrogen evolution reaction: A DFT prediction".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 99(2022):215-222. |
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