Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping
Tungsten carbide (WC) has received widespread attention as a new type of nonprecious metal catalyst for hydrogen evolution reaction (HER). However, it is still a challenge to improve the surface HER catalytic activity. In this work, the effects of different nonmetallic dopants on the catalytic activ...
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MDPI AG
2020-11-01
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| Series: | Catalysts |
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| Online Access: | https://www.mdpi.com/2073-4344/10/11/1272 |
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| author | Ye Su Xilin Xiong Xiaoxu Wang Keke Song Yating Zhou Qing Liu Ping Qian |
| author_facet | Ye Su Xilin Xiong Xiaoxu Wang Keke Song Yating Zhou Qing Liu Ping Qian |
| author_sort | Ye Su |
| collection | DOAJ |
| description | Tungsten carbide (WC) has received widespread attention as a new type of nonprecious metal catalyst for hydrogen evolution reaction (HER). However, it is still a challenge to improve the surface HER catalytic activity. In this work, the effects of different nonmetallic dopants on the catalytic activity and stabilities of WC (0001) surface for HER were studied by first principles methods. The effects of different types of non-metal (NM = B; N; O; P and S) and doping concentrations (n<sub>i</sub> = 25–100%) on HER catalytic activity and stability were investigated by calculating the Gibbs free energy of hydrogen adsorption (∆G<sub>H</sub>) and substitution energy. It was found that the catalytic performance can be improved by doping O and P non-metallic elements. Especially, the ∆G<sub>H</sub> with P doped is −0.04eV better than Pt (−0.085 eV), which is a potential ideal catalyst for HER. Furthermore, the electronic structure analysis was used to explore the origin of the regulation of doping on stability and catalytic activity. The results show that nonmetallic doping is an effective strategy to control the catalytic activity, which provides theoretical support for the future research of HER catalysts. |
| first_indexed | 2024-03-10T15:07:47Z |
| format | Article |
| id | doaj.art-2efdaae0a2974fc18a64b1eb7b6b07d3 |
| institution | Directory Open Access Journal |
| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-10T15:07:47Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Catalysts |
| spelling | doaj.art-2efdaae0a2974fc18a64b1eb7b6b07d32023-11-20T19:36:34ZengMDPI AGCatalysts2073-43442020-11-011011127210.3390/catal10111272Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic DopingYe Su0Xilin Xiong1Xiaoxu Wang2Keke Song3Yating Zhou4Qing Liu5Ping Qian6Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interfere Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, ChinaCorrsion and Protection Center, University of Science and Technology Beijing, Beijing 100083, ChinaBeijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interfere Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, ChinaBeijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interfere Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, ChinaBeijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interfere Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, ChinaBeijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interfere Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, ChinaBeijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interfere Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, ChinaTungsten carbide (WC) has received widespread attention as a new type of nonprecious metal catalyst for hydrogen evolution reaction (HER). However, it is still a challenge to improve the surface HER catalytic activity. In this work, the effects of different nonmetallic dopants on the catalytic activity and stabilities of WC (0001) surface for HER were studied by first principles methods. The effects of different types of non-metal (NM = B; N; O; P and S) and doping concentrations (n<sub>i</sub> = 25–100%) on HER catalytic activity and stability were investigated by calculating the Gibbs free energy of hydrogen adsorption (∆G<sub>H</sub>) and substitution energy. It was found that the catalytic performance can be improved by doping O and P non-metallic elements. Especially, the ∆G<sub>H</sub> with P doped is −0.04eV better than Pt (−0.085 eV), which is a potential ideal catalyst for HER. Furthermore, the electronic structure analysis was used to explore the origin of the regulation of doping on stability and catalytic activity. The results show that nonmetallic doping is an effective strategy to control the catalytic activity, which provides theoretical support for the future research of HER catalysts.https://www.mdpi.com/2073-4344/10/11/1272nonmetallic dopingWC (0001) surfaceHERDFT |
| spellingShingle | Ye Su Xilin Xiong Xiaoxu Wang Keke Song Yating Zhou Qing Liu Ping Qian Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping Catalysts nonmetallic doping WC (0001) surface HER DFT |
| title | Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping |
| title_full | Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping |
| title_fullStr | Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping |
| title_full_unstemmed | Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping |
| title_short | Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping |
| title_sort | theoretical study on improving the catalytic activity of a tungsten carbide surface for hydrogen evolution by nonmetallic doping |
| topic | nonmetallic doping WC (0001) surface HER DFT |
| url | https://www.mdpi.com/2073-4344/10/11/1272 |
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