Deep vacancy induced low-density fluxional interfacial water

Abstract

Interfacial water on transition metal oxides such as TiO${}_2$ has been widely studied because of their structural complexity and scientific relevance in e.g. photocatalysis and ice growth. Using ab initio molecular dynamics, we find that interfacial water on 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 deeply located in the subsurface. Our study proposes a fresh perspective of the anatase/water interface, raising the importance of non-trivial 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.

arXiv comment14 pages, 4 figures

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