Quantum Delocalization Enables Water Dissociation on Ru(0001)
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arXiv
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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866913813363687424 |
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| author | Cao, Yu Wang, Jiantao Liu, Mingfeng Liu, Yan Ma, Hui Franchini, Cesare Sun, Yan Kresse, Georg Chen, Xing-Qiu Liu, Peitao |
| author_facet | Cao, Yu Wang, Jiantao Liu, Mingfeng Liu, Yan Ma, Hui Franchini, Cesare Sun, Yan Kresse, Georg Chen, Xing-Qiu Liu, Peitao |
| contents | We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development of an efficient and reliable machine-learning potential with near first-principles accuracy, overcoming the limitations of previous ab initio studies. We show that the quantum delocalization associated with nuclear quantum effects enables rapid and frequent proton transfers between water molecules, thereby facilitating the water dissociation on Ru(0001). This work provides the direct theoretical evidence of water dissociation on Ru(0001), resolving the enduring issue in surface sciences and offering crucial atomistic insights into water-metal interfaces. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_00484 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Quantum Delocalization Enables Water Dissociation on Ru(0001) Cao, Yu Wang, Jiantao Liu, Mingfeng Liu, Yan Ma, Hui Franchini, Cesare Sun, Yan Kresse, Georg Chen, Xing-Qiu Liu, Peitao Materials Science Soft Condensed Matter We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development of an efficient and reliable machine-learning potential with near first-principles accuracy, overcoming the limitations of previous ab initio studies. We show that the quantum delocalization associated with nuclear quantum effects enables rapid and frequent proton transfers between water molecules, thereby facilitating the water dissociation on Ru(0001). This work provides the direct theoretical evidence of water dissociation on Ru(0001), resolving the enduring issue in surface sciences and offering crucial atomistic insights into water-metal interfaces. |
| title | Quantum Delocalization Enables Water Dissociation on Ru(0001) |
| topic | Materials Science Soft Condensed Matter |
| url | https://arxiv.org/abs/2412.00484 |