2026-09-20T03:43:52Zhttps://dspace.mit.edu/server/oai/requestoai:dspace.mit.edu:1721.1/654802022-01-13T07:54:21Zcom_1721.1_7582com_1721.1_7581col_1721.1_131022
Troy Van Voorhis.
Wang, Lee-Ping
Massachusetts Institute of Technology. Dept. of Chemistry.
Massachusetts Institute of Technology. Department of Chemistry
2011-08-30T15:40:27Z
2011-08-30T15:40:27Z
2011
2011
http://hdl.handle.net/1721.1/65480
746551258
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2011.
Cataloged from PDF version of thesis.
Includes bibliographical references (p. 169-196).
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.
by Lee-Ping Wang.
Ph.D.
196 p.
eng
Massachusetts Institute of Technology
M.I.T. theses are protected by
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http://dspace.mit.edu/handle/1721.1/7582
Chemistry.
Theoretical investigation of solar energy conversion and water oxidation catalysis
Thesis
application/pdf
Publication
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