Photoreduction of CO2 on Metal Oxide Surfaces
Concept
Carbon dioxide, a byproduct of fossil-fuel combustion, is a major factor contributing to global warming. Metal oxide surfaces have been found to catalyze the conversion of carbon dioxide to methanol and other useful hydrocarbons in the presence of water and ultraviolet light. Developing efficient photocatalysts for this process that operate with visible light is highly desirable.
Application
Electronic structure calculations will be used to elucidate the mechanism of photoreduction of CO2 on various metal oxide surfaces, with this information being used to design better photocatalysts.
The major benefits are:
- design of catalysts with higher efficiency and higher specificity for desired products, and
- develop economical processes for converting CO2 into methane and other useful hydrocarbons.
Technical Approach
Computations will be used to explore several possible mechanisms for the photoreduction of CO2.
The research program will:
- determine whether the initial step involves electron transfer from the metal oxide to water, and
- determine whether the main reactant is the negatively charged CO2 ion.
Collaborations
Research Team
Dr. Haitao Liu
Collaborators
Dr. Dan Sorescu (National Energy Technology Laboratory)
Dr. Maria Salazar-Villalpando (National Energy Technology Laboratory)
Government Support
National Energy Technology Laboratory
U.S. Department of Energy
Contact
Kenneth D. Jordan
Distinguished Professor of Computational Chemistry
Director, Center for Molecular and Materials Simulations
National Energy Technology Laboratory Faculty Fellow
University of Pittsburgh
Department of Chemistry
330 Eberly Hall
412-624-8690
jordan@pitt.edu