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Density Functional Theory Studies of Water Structure and Photo-Reactivity in Oxide Materials.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Density Functional Theory Studies of Water Structure and Photo-Reactivity in Oxide Materials./
作者:	Sharma, Vidushi.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
面頁冊數:	155 p.
附註:	Source: Dissertations Abstracts International, Volume: 83-04, Section: B.
Contained By:	Dissertations Abstracts International83-04B.
標題:	Condensed matter physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28717423
ISBN:	9798460452033

Density Functional Theory Studies of Water Structure and Photo-Reactivity in Oxide Materials.
Sharma, Vidushi.

Density Functional Theory Studies of Water Structure and Photo-Reactivity in Oxide Materials. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 155 p.

Source: Dissertations Abstracts International, Volume: 83-04, Section: B.

Thesis (Ph.D.)--State University of New York at Stony Brook, 2021.

This item must not be sold to any third party vendors.

Water is a ubiquitous and seemingly simple compound, and yet a complex quantum mechanical laboratory for exploring diverse physical and chemical phenomena. In the vast space of interactions involving water-for example, charge transfer in aqueous solvated semiconductor surfaces, ion-solvation in water, water-trapping in carbon nanotubes, and more generally, reactions in condensed-phase water-a proton-transfer reaction plays a fundamental role.In this thesis, we discuss the application of a real-time time-dependent density functional theory (rt-TDDFT)-based Ehrenfest approach for simulating proton-transfer dynamics in ionized open-chains of hydrogen-bonded H2O molecules. We find that the accuracy of this nonadiabatic dynamics approach depends on the initial wavefunction used to propagate the system in the time domain. We emphasize that the choice of initial wavefunction determines the charge-localization and subsequent proton-transfer probability, over and above the underlying density-functional approximation.Another aspect of water-surface interactions relevant for energy-related applications finds its origins in the phenomenon of photocatalytic water-splitting on perovskite surfaces. Perovskite oxides such as SrTiO3 have garnered much interest owing to their high photocatalytic efficiency and favorable interfacial interactions with water, two important features that drive solar water splitting. We focus on the photocatalytic activity at aqueous-solvated (001) SrTiO3 surfaces initiated by photogenerated electron-hole pairs. The (001) SrTiO3 surfaces can be terminated in either an SrO- or TiO2- layer exposed to the aqueous environment. Using density functional theory-based band energy alignments, we assess which of the two chemical terminations is preferred for the production of oxygen from water, and propose a proton-coupled electron transfer-based mechanism for it.

ISBN: 9798460452033Subjects--Topical Terms:

3173567
Condensed matter physics.
Subjects--Index Terms:

Density functional theory

Density Functional Theory Studies of Water Structure and Photo-Reactivity in Oxide Materials.
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