Magnetic and optical response properties for characterization of catalytic sites and environmental waste sensor systems
EMSL Project ID
47799
Abstract
First-principles simulation complements experimental efforts at characterization of complex materials for catalysis in processes such as biomass-derived fuel and chemical production and for chemical detectors/absorbers of environmental waste products. Here we propose continued magnetic response theoretical analysis (density functional theory with gauge-including atomic orbitals or projector-augmented wave linear response methods) to complete work on three critical catalytic systems: 1) gamma-alumina surfaces, 2) mordenite acid/base sites, and 3) Cu-SSZ-13 catalytic sites. The elucidation of the catalytically active sites in these three systems is key to understanding the activity and selectivity of these catalysts for many classes of industrial processes. We also perform optical response calculations (time-dependent density functional theory) for the screening of novel classes of organometallic and inorganic Tc waste absorbers/sensors. Because of the complexity of the materials of interest, the supercomputing capability offer by EMSL is necessary for the size of the proposed simulations.
Project Details
Start Date
2013-03-11
End Date
2014-03-23
Status
Closed
Released Data Link
Team
Principal Investigator
Related Publications
Gunaratne KDD, GE Johnson, A Andersen, D Du, W Zhang, V Prabhakaran, Y Lin, and J Laskin. 2014. "Controlling the Charge State and Redox Properties of Supported Polyoxometalates via Soft Landing of Mass Selected Ions." Journal of Physical Chemistry C 118(48):27611-27622. doi:10.1021/jp505050m