Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces
We have investigated the hydrogen evolution reaction (HER) mechanism on various facets of nickel phosphate (NiPO) using density functional theory-based calculations. The results reveal that the (100) and (011) facets are the most stable surface facets due to their low surface energy. These facets ex...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Results in Surfaces and Interfaces |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845925000182 |
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| author | Dyah Puspasari Wijayanti Muhammad Arkan Nuruzzahran Dzaki Ahmad Syaifullah Damar Rastri Adhika Hamad AlMohamadi Nadhratun Naiim Mobarak Ni Luh Wulan Septiani Adhitya Gandaryus Saputro |
| author_facet | Dyah Puspasari Wijayanti Muhammad Arkan Nuruzzahran Dzaki Ahmad Syaifullah Damar Rastri Adhika Hamad AlMohamadi Nadhratun Naiim Mobarak Ni Luh Wulan Septiani Adhitya Gandaryus Saputro |
| author_sort | Dyah Puspasari Wijayanti |
| collection | DOAJ |
| description | We have investigated the hydrogen evolution reaction (HER) mechanism on various facets of nickel phosphate (NiPO) using density functional theory-based calculations. The results reveal that the (100) and (011) facets are the most stable surface facets due to their low surface energy. These facets exhibit weaker hydrogen adsorption energies at the oxygen sites, which enhances product desorption and leads to improved HER performance. Additionally, our findings successfully reproduce experimental trends observed for NiPO, platinum, and nickel catalysts. The data suggests that optimizing the surface structure, particularly by enriching the (100) facet with oxygen vacancies, could further enhance the HER performance of NiPO materials. |
| format | Article |
| id | doaj-art-f04f57cec3b946cdb07e7b7cfbe03f2b |
| institution | DOAJ |
| issn | 2666-8459 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj-art-f04f57cec3b946cdb07e7b7cfbe03f2b2025-08-20T02:52:58ZengElsevierResults in Surfaces and Interfaces2666-84592025-01-011810043110.1016/j.rsurfi.2025.100431Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfacesDyah Puspasari Wijayanti0Muhammad Arkan Nuruzzahran1Dzaki Ahmad Syaifullah2Damar Rastri Adhika3Hamad AlMohamadi4Nadhratun Naiim Mobarak5Ni Luh Wulan Septiani6Adhitya Gandaryus Saputro7Graduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, 40132, Bandung, Indonesia; PT Perusahaan Listrik Negara (Persero), IndonesiaGraduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, 40132, Bandung, IndonesiaGraduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, 40132, Bandung, IndonesiaGraduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, 40132, Bandung, Indonesia; Quantum and Nano Technology Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, 40132, Bandung, Indonesia; Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Bandung, 40132, IndonesiaDepartment of Chemical Engineering, Faculty of Engineering, Islamic University of Madinah, Madinah, Saudi ArabiaDepartment of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, UKM, Bangi, Selangor Darul Ehsan, 43600, MalaysiaResearch Center for Electronics, National Research and Innovation Agency (BRIN), KST Samaun Samadikun, Bandung 40135, IndonesiaGraduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, 40132, Bandung, Indonesia; Quantum and Nano Technology Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, 40132, Bandung, Indonesia; Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Corresponding author. Graduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, Indonesia, Bandung, 40132, Indonesia.We have investigated the hydrogen evolution reaction (HER) mechanism on various facets of nickel phosphate (NiPO) using density functional theory-based calculations. The results reveal that the (100) and (011) facets are the most stable surface facets due to their low surface energy. These facets exhibit weaker hydrogen adsorption energies at the oxygen sites, which enhances product desorption and leads to improved HER performance. Additionally, our findings successfully reproduce experimental trends observed for NiPO, platinum, and nickel catalysts. The data suggests that optimizing the surface structure, particularly by enriching the (100) facet with oxygen vacancies, could further enhance the HER performance of NiPO materials.http://www.sciencedirect.com/science/article/pii/S2666845925000182 |
| spellingShingle | Dyah Puspasari Wijayanti Muhammad Arkan Nuruzzahran Dzaki Ahmad Syaifullah Damar Rastri Adhika Hamad AlMohamadi Nadhratun Naiim Mobarak Ni Luh Wulan Septiani Adhitya Gandaryus Saputro Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces Results in Surfaces and Interfaces |
| title | Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces |
| title_full | Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces |
| title_fullStr | Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces |
| title_full_unstemmed | Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces |
| title_short | Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces |
| title_sort | hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces |
| url | http://www.sciencedirect.com/science/article/pii/S2666845925000182 |
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