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  • Letter
  • Open Access

Deep vacancy induced low-density fluxional interfacial water

Keyang Liu

Jianqing Guo

Weizhong Fu

Ji Chen*

  • School of Physics, Peking University, Beijing 100871, People's Republic of China

  • International Center for Quantum Materials, School of Physics, Peking University, Beijing 100871, People's Republic of China

  • School of Physics, Peking University, Beijing 100871, People's Republic of China

  • School of Physics, Peking University, Beijing 100871, People's Republic of China; Collaborative Innovation Center of Quantum Matter, Beijing 100871, People's Republic of China; Interdisciplinary Institute of Light-Element Quantum Materials and Research Center for Light-Element Advanced Materials, Peking University, Beijing 100871, People's Republic of China

  • *ji.chen@pku.edu.cn
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Phys. Rev. Research 3, L042014 – Published 29 October, 2021

DOI: https://doi.org/10.1103/PhysRevResearch.3.L042014

Abstract

Interfacial water on transition metal oxides such as TiO2 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.

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Outline

Information

Phys. Rev. Research 3, L042014– Published 29 October, 2021
  • Received 5 July 2021
  • Revised 7 September 2021
  • Accepted 19 October 2021
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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