Deep vacancy induced low-density fluxional interfacial water
Interfacial water on transition metal oxides such as TiO_{2} has been widely studied because of its structural complexity and scientific relevance in, e.g., photocatalysis and ice growth. Using ab initio molecular dynamics, we find that interfacial water on the anatase (101) surface features an unco...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2021-10-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.3.L042014 |
| _version_ | 1797210841178701824 |
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| author | Keyang Liu Jianqing Guo Weizhong Fu Ji Chen |
| author_facet | Keyang Liu Jianqing Guo Weizhong Fu Ji Chen |
| author_sort | Keyang Liu |
| collection | DOAJ |
| description | Interfacial water on transition metal oxides such as TiO_{2} has been widely studied because of its structural complexity and scientific relevance in, e.g., photocatalysis and ice growth. Using ab initio molecular dynamics, we find that interfacial water on the anatase (101) surface features an unconventional fluxional structure with reduced contact layer density. The density reduction and flexibility of interfacial water are induced by oxygen vacancy defects located deep below the surface. Our study proposes a fresh perspective of the anatase-water interface, raising the importance of nontrivial long-range effects caused by deep defects. These often-neglected effects highlight the necessity and challenges of the state-of-the-art simulation and experimental probing of solid-liquid interfaces. |
| first_indexed | 2024-04-24T10:17:00Z |
| format | Article |
| id | doaj.art-20cdfc0e3b2c409e87dc0e715001436a |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:17:00Z |
| publishDate | 2021-10-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-20cdfc0e3b2c409e87dc0e715001436a2024-04-12T17:15:17ZengAmerican Physical SocietyPhysical Review Research2643-15642021-10-0134L04201410.1103/PhysRevResearch.3.L042014Deep vacancy induced low-density fluxional interfacial waterKeyang LiuJianqing GuoWeizhong FuJi ChenInterfacial water on transition metal oxides such as TiO_{2} has been widely studied because of its structural complexity and scientific relevance in, e.g., photocatalysis and ice growth. Using ab initio molecular dynamics, we find that interfacial water on the anatase (101) surface features an unconventional fluxional structure with reduced contact layer density. The density reduction and flexibility of interfacial water are induced by oxygen vacancy defects located deep below the surface. Our study proposes a fresh perspective of the anatase-water interface, raising the importance of nontrivial long-range effects caused by deep defects. These often-neglected effects highlight the necessity and challenges of the state-of-the-art simulation and experimental probing of solid-liquid interfaces.http://doi.org/10.1103/PhysRevResearch.3.L042014 |
| spellingShingle | Keyang Liu Jianqing Guo Weizhong Fu Ji Chen Deep vacancy induced low-density fluxional interfacial water Physical Review Research |
| title | Deep vacancy induced low-density fluxional interfacial water |
| title_full | Deep vacancy induced low-density fluxional interfacial water |
| title_fullStr | Deep vacancy induced low-density fluxional interfacial water |
| title_full_unstemmed | Deep vacancy induced low-density fluxional interfacial water |
| title_short | Deep vacancy induced low-density fluxional interfacial water |
| title_sort | deep vacancy induced low density fluxional interfacial water |
| url | http://doi.org/10.1103/PhysRevResearch.3.L042014 |
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