The properties of metal-based nanoparticle catalysts will be calculated with unprecedented accuracy using massively parallel first-principles calculations. These calculations will provide fundamentally new insights into the electronic structure and b

PI Name: 
Jeffrey Greeley
PI Email: 
jgreeley@anl.gov
Institution: 
Argonne National Laboratory
Allocation Program: 
INCITE
Allocation Hours at ALCF: 
15,000,000
Year: 
2011
Research Domain: 
Materials Science

The properties of metal-based nanoparticle catalysts will be calculated with unprecedented accuracy using massively parallel first-principles calculations. These calculations will provide fundamentally new insights into the electronic structure and behavior of catalysts at the nanoscale and will, ultimately, permit the design of improved catalytic systems.