Selective Hydrogen Molecule Dissociation on Ca2N Monolayer
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866917903152971776 |
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| author | Kim, Gwan Woo Jang, Soonmin Kim, Gunn |
| author_facet | Kim, Gwan Woo Jang, Soonmin Kim, Gunn |
| contents | Developing efficient hydrogen storage and conversion technologies is essential for sustainable energy. This study investigates the catalytic potential of a dicalcium nitride (Ca2N) monolayer for hydrogen dissociation using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. We find that atomic hydrogen preferentially adsorbs at Ca-centered hollow sites (labeled A sites), while molecular hydrogen adsorption is limited to bridge sites (labeled B sites). AIMD simulations reveal that H2 dissociation at B sites inhibits further adsorption, suggesting a mechanism of controlled H2 dissociation. The current findings emphasize the potential of pristine Ca2N as a catalyst for H2 dissociation-related processes and motivate future investigations of its activity in hydrogen evolution reactions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_15083 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Selective Hydrogen Molecule Dissociation on Ca2N Monolayer Kim, Gwan Woo Jang, Soonmin Kim, Gunn Mesoscale and Nanoscale Physics Materials Science Developing efficient hydrogen storage and conversion technologies is essential for sustainable energy. This study investigates the catalytic potential of a dicalcium nitride (Ca2N) monolayer for hydrogen dissociation using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. We find that atomic hydrogen preferentially adsorbs at Ca-centered hollow sites (labeled A sites), while molecular hydrogen adsorption is limited to bridge sites (labeled B sites). AIMD simulations reveal that H2 dissociation at B sites inhibits further adsorption, suggesting a mechanism of controlled H2 dissociation. The current findings emphasize the potential of pristine Ca2N as a catalyst for H2 dissociation-related processes and motivate future investigations of its activity in hydrogen evolution reactions. |
| title | Selective Hydrogen Molecule Dissociation on Ca2N Monolayer |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2501.15083 |