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Li, Yichen,

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Harnessing Electron Storage in Photoelectrocatalysis: A Study of Energy Conversion Beyond Illumination /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Harnessing Electron Storage in Photoelectrocatalysis: A Study of Energy Conversion Beyond Illumination // Yichen Li.
Author:	Li, Yichen,
Description:	1 electronic resource (99 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-09, Section: B.
Contained By:	Dissertations Abstracts International86-09B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31847651
ISBN:	9798310147188

Harnessing Electron Storage in Photoelectrocatalysis: A Study of Energy Conversion Beyond Illumination /
Li, Yichen,

Harnessing Electron Storage in Photoelectrocatalysis: A Study of Energy Conversion Beyond Illumination /Yichen Li. - 1 electronic resource (99 pages)

Source: Dissertations Abstracts International, Volume: 86-09, Section: B.

Harnessing and storing photogenerated electrons in photoelectrocatalysis is a crucial step toward advancing sustainable energy conversion and chemical transformations. This dissertation explores novel electron storage mechanisms at semiconductor-metal interfaces, emphasizing their role in extending catalytic activity beyond illumination. Using density functional theory (DFT) and electrochemical analyses, we provide insights into electron retention and release dynamics, offering design strategies for next-generation photocatalysts.Chapter 1 is adapted from "Photoelectron Storage at the WO3/TiO2 Interface: Modeling in Ambient Conditions from First-Principles Calculations," published in ACS Catalysis. We investigate photoelectron storage at the WO3/TiO2 interface, revealing that WO3 enables reversible electron storage through proton-coupled electron transfer (PCET). By modeling surface reconstructions under ambient conditions, we elucidate how stored electrons can be selectively discharged via the oxygen reduction reaction (ORR), providing a basis for photocatalytic energy storage.Chapter 2 is adapted from "Facet-Dependence of Electron Storage in Gold-Decorated Titania Nanocrystals," published in Chemistry of Materials. We examine the facet-dependent charge storage of Au-modified TiO2. Using Au/TiO2 with (101), (100), and (001) facets, we find that Au/TiO2(001) exhibits superior charge retention. Cyclic voltammetric confirms that stored electrons drive catalytic reactions in the dark, while DFT calculations attribute this to oxygen adatoms at the Au/TiO2(001) interface, which enhance charge transfer. This highlights crystal facet engineering as a means of optimizing electron storage in hybrid photocatalysts.Chapter 3 is adapted from the manuscript "Modeling the Interface between Au and Anatase-TiO2 under Ambient Conditions from First-Principles Calculations." We explore Au/TiO2 interfaces under ambient conditions, mapping phase diagrams to determine their thermodynamic stability. We demonstrate that gold nanoparticles stabilize surface oxygen vacancies, facilitating reversible electron storage. Notably, we identify a kinetically favorable 2e-ORR pathway at the Au/TiO2 interface, enabling efficient hydrogen peroxide production-a crucial reaction for energy storage and green chemistry applications.Chapter 4 is adapted from the manuscript "Modeling the Degradation of Sarin, Mustard Gas, and Their Simulants on Au-Modified Anatase TiO2(001)." We model the degradation of chemical warfare agents on Au/TiO2. We show that electron storage at the Au/TiO2(001) interface enables sustained decontamination even in dark conditions. Adsorption and activation mechanisms are analyzed, revealing that oxygen vacancies enhance interaction with chemical warfare agents. This study underscores the potential of electron-storing photocatalysts for persistent catalytic degradation.Together, these works demonstrate the fundamental principles and practical implications of charge storage in photocatalysis, paving the way for materials capable of efficient energy conversion and chemical transformation beyond direct illumination.

English

ISBN: 9798310147188Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Photoelectrocatalysis

Harnessing Electron Storage in Photoelectrocatalysis: A Study of Energy Conversion Beyond Illumination /
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500 $a Advisors: Sautet, Philippe Committee members: Alexandrova, Anastassia; Simonetti, Dante; Neuhauser, Daniel.
502 $b Ph.D. $c University of California, Los Angeles $d 2025.
520 $a Harnessing and storing photogenerated electrons in photoelectrocatalysis is a crucial step toward advancing sustainable energy conversion and chemical transformations. This dissertation explores novel electron storage mechanisms at semiconductor-metal interfaces, emphasizing their role in extending catalytic activity beyond illumination. Using density functional theory (DFT) and electrochemical analyses, we provide insights into electron retention and release dynamics, offering design strategies for next-generation photocatalysts.Chapter 1 is adapted from "Photoelectron Storage at the WO3/TiO2 Interface: Modeling in Ambient Conditions from First-Principles Calculations," published in ACS Catalysis. We investigate photoelectron storage at the WO3/TiO2 interface, revealing that WO3 enables reversible electron storage through proton-coupled electron transfer (PCET). By modeling surface reconstructions under ambient conditions, we elucidate how stored electrons can be selectively discharged via the oxygen reduction reaction (ORR), providing a basis for photocatalytic energy storage.Chapter 2 is adapted from "Facet-Dependence of Electron Storage in Gold-Decorated Titania Nanocrystals," published in Chemistry of Materials. We examine the facet-dependent charge storage of Au-modified TiO2. Using Au/TiO2 with (101), (100), and (001) facets, we find that Au/TiO2(001) exhibits superior charge retention. Cyclic voltammetric confirms that stored electrons drive catalytic reactions in the dark, while DFT calculations attribute this to oxygen adatoms at the Au/TiO2(001) interface, which enhance charge transfer. This highlights crystal facet engineering as a means of optimizing electron storage in hybrid photocatalysts.Chapter 3 is adapted from the manuscript "Modeling the Interface between Au and Anatase-TiO2 under Ambient Conditions from First-Principles Calculations." We explore Au/TiO2 interfaces under ambient conditions, mapping phase diagrams to determine their thermodynamic stability. We demonstrate that gold nanoparticles stabilize surface oxygen vacancies, facilitating reversible electron storage. Notably, we identify a kinetically favorable 2e-ORR pathway at the Au/TiO2 interface, enabling efficient hydrogen peroxide production-a crucial reaction for energy storage and green chemistry applications.Chapter 4 is adapted from the manuscript "Modeling the Degradation of Sarin, Mustard Gas, and Their Simulants on Au-Modified Anatase TiO2(001)." We model the degradation of chemical warfare agents on Au/TiO2. We show that electron storage at the Au/TiO2(001) interface enables sustained decontamination even in dark conditions. Adsorption and activation mechanisms are analyzed, revealing that oxygen vacancies enhance interaction with chemical warfare agents. This study underscores the potential of electron-storing photocatalysts for persistent catalytic degradation.Together, these works demonstrate the fundamental principles and practical implications of charge storage in photocatalysis, paving the way for materials capable of efficient energy conversion and chemical transformation beyond direct illumination.
546 $a English
590 $a School code: 0031
650 4 $a Computational chemistry. $3 3350019
650 4 $a Energy. $3 876794
650 4 $a Analytical chemistry. $3 3168300
653 $a Photoelectrocatalysis
653 $a Electron storage
653 $a Energy conversion
690 $a 0219
690 $a 0486
690 $a 0791
710 2 $a University of California, Los Angeles. $b Chemistry 0153. $e degree granting institution. $3 3816086
720 1 $a Sautet, Philippe $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-09B.
790 $a 0031
791 $a Ph.D.
792 $a 2025
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31847651