Theoretical study of photoreduction of CO2 on TiO2 surface
EMSL Project ID
50512
Abstract
The efficient photoreduction of carbon dioxide to a fuel is a major hurdle in the neutral energy cycle of CO2, and TiO2 is one of the most intensively studied photocatalytic materials for CO2 reduction. The goal of this research is to provide an understanding of the mechanism of CO2 photoreduction at the atomic scale by ab initio simulations of charge transfer induced chemical and physical processes. Density functional theory (DFT) will be used to investigate the adsorption geometry, static electronic structure, and the CO2 reduction pathway in the ground state. Ab initio nonadiabatic molecular dynamics based on time-dependent DFT (TDDFT) combined with constrained DFT will be used to investigate the time-dependent photoreduction process of CO2. The role of H2O and OH, interaction with phonons and polarons, and different surface structures (rutile and anatase TiO2) will be investigated and compared systematically. The proposed theoretical research will couple strongly with the time-resolved multi-photon photoemission (TR-mPP) spectroscopy experiments of the electronic structure and electron dynamics of the bare and molecule decorated TiO2 surfaces that is ongoing at the University of Pittsburgh.Project Details
Project type
Exploratory Research
Start Date
2018-10-21
End Date
2019-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
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