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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

Team

Principal Investigator

Igor Lyubinetsky
Institution
Pacific Northwest National Laboratory

Co-Investigator(s)

Nathaniel Deskins
Institution
Worcester Polytechnic Institute

Team Members

Juan Cristobal Garcia Sanchez
Institution
Worcester Polytechnic Institute

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