Detailing Organic Decomposition Mechanisms over Metal Oxide Catalysts
EMSL Project ID
48499
Abstract
This proposal uses a combination of theory (density functional theory calculations) and experiment (scanning tunneling microscopy) to understand and clarify the surface science and chemistry of metal oxides for organic decomposition. Such reactions are important for environmental remediation. Knowledge of these materials and their chemical properties will allow important scientific discoveries and better catalyst design, as well as advance fundamental understanding of metal oxide catalysis. Metal oxides are used extensively for catalysis, and this work will have broad interest beyond the scope of the focus applications. The work will examine TiO2 photochemistry and the interplay between O2, a ubiquitous molecule, and a prototypical organic, trimethyl acetic acid. The work will also extend to MgO to study aromatic decomposition. EMSL facilities are crucial since they provide resources that are not available at the PI's home institution, namely a high-class supercomputer and state-of-the-art scanning tunneling microscopy resources and expertise. Without such resources the high-impact synergy of theory and experiment would not be possible. Project Details
Start Date
2014-04-25
End Date
2014-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
Related Publications
Yoon Y, Y Du, JC Garcia, Z Zhu, Z Wang, NG Petrik, GA Kimmel, Z Dohnalek, MA Henderson, RJ Rousseau, NA Deskins, and I Lyubinetsky. 2015. "Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2(110)." Chemphyschem 16(2):313-321. doi:10.1002/cphc.201402599