A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction
We report a comprehensive density functional theory (DFT) study on the stability, geometric structure, electronic characteristics, and catalytic activity for the hydrogen evolution reaction (HER) on low-index Ni3P crystal surfaces, namely, the (001), (100), (110), (101) and (111) planes with differe...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2020
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/140760 |
| _version_ | 1811694501186502656 |
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| author | Hu, Jun Zheng, Shunli Zhao, Xin Yao, Xin Chen, Zhong |
| author2 | School of Materials Science and Engineering |
| author_facet | School of Materials Science and Engineering Hu, Jun Zheng, Shunli Zhao, Xin Yao, Xin Chen, Zhong |
| author_sort | Hu, Jun |
| collection | NTU |
| description | We report a comprehensive density functional theory (DFT) study on the stability, geometric structure, electronic characteristics, and catalytic activity for the hydrogen evolution reaction (HER) on low-index Ni3P crystal surfaces, namely, the (001), (100), (110), (101) and (111) planes with different surface terminations. The results indicate that P-rich and some stoichiometric surfaces are thermodynamically stable. Eight stable surfaces were selected to investigate the electronic characteristics and catalytic activity. The (110)B facet of Ni3P is indispensable for the HER, because it not only displays improved electrocatalytic activity, but also possesses suitable potential and high stability. Increasing the active sites through doping or enlarging the surface area could be a useful strategy to improve the HER activity further. Furthermore, it was found that Ni3P requires higher energies for decomposition in the absence of O2, although it is thermodynamically unstable in aqueous solutions with most pH values and potentials. This study provides important insights into the surface properties of Ni3P for water splitting and opens up an exciting opportunity to optimize the performance of solar energy conversion devices by synthesizing preferentially exposed catalyst facets. |
| first_indexed | 2024-10-01T07:08:34Z |
| format | Journal Article |
| id | ntu-10356/140760 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:08:34Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1407602020-06-02T01:41:04Z A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction Hu, Jun Zheng, Shunli Zhao, Xin Yao, Xin Chen, Zhong School of Materials Science and Engineering Engineering::Materials Ni3P Hydrogen Evolution Reaction We report a comprehensive density functional theory (DFT) study on the stability, geometric structure, electronic characteristics, and catalytic activity for the hydrogen evolution reaction (HER) on low-index Ni3P crystal surfaces, namely, the (001), (100), (110), (101) and (111) planes with different surface terminations. The results indicate that P-rich and some stoichiometric surfaces are thermodynamically stable. Eight stable surfaces were selected to investigate the electronic characteristics and catalytic activity. The (110)B facet of Ni3P is indispensable for the HER, because it not only displays improved electrocatalytic activity, but also possesses suitable potential and high stability. Increasing the active sites through doping or enlarging the surface area could be a useful strategy to improve the HER activity further. Furthermore, it was found that Ni3P requires higher energies for decomposition in the absence of O2, although it is thermodynamically unstable in aqueous solutions with most pH values and potentials. This study provides important insights into the surface properties of Ni3P for water splitting and opens up an exciting opportunity to optimize the performance of solar energy conversion devices by synthesizing preferentially exposed catalyst facets. MOE (Min. of Education, S’pore) 2020-06-02T01:41:04Z 2020-06-02T01:41:04Z 2018 Journal Article Hu, J., Zheng, S., Zhao, X., Yao, X., & Chen, Z. (2018). A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction. Journal of Materials Chemistry A, 6(17), 7827-7834. doi:10.1039/c8ta00437d 2050-7488 https://hdl.handle.net/10356/140760 10.1039/c8ta00437d 2-s2.0-85046401897 17 6 7827 7834 en Journal of Materials Chemistry A © 2018 The Royal Society of Chemistry. All rights reserved. |
| spellingShingle | Engineering::Materials Ni3P Hydrogen Evolution Reaction Hu, Jun Zheng, Shunli Zhao, Xin Yao, Xin Chen, Zhong A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction |
| title | A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction |
| title_full | A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction |
| title_fullStr | A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction |
| title_full_unstemmed | A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction |
| title_short | A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction |
| title_sort | theoretical study on the surface and interfacial properties of ni3p for the hydrogen evolution reaction |
| topic | Engineering::Materials Ni3P Hydrogen Evolution Reaction |
| url | https://hdl.handle.net/10356/140760 |
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