| Quantum chemistry calculations
to screen bimetallic alloys for high activity nanoparticle
catalysts |
Metallic
nanoparticles can have very different catalytic properties
than bulk materials. Little is known about how to
select dilute additives to metallic nanoparticles
to deliberately dope the most active sites for heterogeneous
catalysis. The UG student will work with the Sholl group
and use quantum chemistry calculations to generate
dopant maps that give basic thermodynamic information
on the location of dopant atoms in metallic nanoparticles.
These maps will be invaluable for identifying experimental
targets for controlled synthesis. |
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