Theoretical investigation of solar energy conversion and water oxidation catalysis

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.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Chemistry.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2011

Author dc:creator

• Wang, Lee-Ping

Advisor dc:contributor.advisor

• Troy Van Voorhis.

• Chemistry.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/65480

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/65480