Theoretical investigation of solar energy conversion and water oxidation catalysis
Name
746551258-MIT.pdf
Description
Full printable version
Size
16.47 MB
Format
Adobe PDF
Checksum (MD5)
897f66ddb0ea41ef89d2c5b952011d01
Author(s)
Wang, Lee-Ping
Advisor(s)
Troy Van Voorhis.
Date Issued
2011
Publisher
Massachusetts Institute of Technology
Abstract
Solar energy conversion and water oxidation catalysis are two great scientific and engineering challenges that will play pivotal roles in a future sustainable energy economy. In this work, I apply electronic structure theory and molecular dynamics simulation methods to understand some of the detailed mechanisms behind solar energy conversion and water oxidation catalysis. I will present a detailed atomistic picture of charge separation processes at a donor-acceptor interface between two organic semiconductor materials in an organic photovoltaic device. This will be followed by an investigation of the water oxidation mechanism of a homogeneous ruthenium water-splitting catalyst and a heterogeneous cobalt phosphate water-splitting catalyst. I will also introduce several advances in theoretical methods that allow us to more accurately compute observables that are critically relevant to the operation and performance of these materials and devices.
Description
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2011.
Cataloged from PDF version of thesis.
Includes bibliographical references (p. 169-196).
Subjects
Chemistry.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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