Deep vacancy induced low-density fluxional interfacial water
نویسندگان
چکیده
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 ice growth. Using ab initio molecular dynamics, we find that interfacial the anatase (101) surface features an unconventional fluxional structure with reduced contact layer density. The density reduction flexibility are induced by oxygen vacancy defects located deep below surface. Our study proposes a fresh perspective anatase-water interface, raising importance nontrivial long-range effects caused defects. These often-neglected highlight necessity challenges state-of-the-art simulation experimental probing solid-liquid interfaces.Received 5 July 2021Revised 7 September 2021Accepted 19 October 2021DOI:https://doi.org/10.1103/PhysRevResearch.3.L042014Published American Physical Society under terms Creative Commons Attribution 4.0 International license. Further distribution this work must maintain attribution to author(s) published article's title, journal citation, DOI.Published SocietyPhysics Subject Headings (PhySH)Research AreasInterface & thermodynamicsPhysical SystemsLiquid-solid interfacesSurfacesWaterTechniquesDensity functional calculationsMolecular dynamicsCondensed Matter, Materials Applied Physics
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ژورنال
عنوان ژورنال: Physical review research
سال: 2021
ISSN: ['2643-1564']
DOI: https://doi.org/10.1103/physrevresearch.3.l042014