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NERSC Initiative for Scientific Exploration (NISE) 2009 Awards

Reformation of Methanol on Metal Surfaces

Hua Guo, University of New Mexico

Sponsoring NERSC Project: Quantum Dynamics of Combustion Reactions (m627), Principal Investigator: Hua Guo, University of New Mexico

NISE Award: 200,000 Hours
Award Date: October 2009

This research project is exploring the reaction mechanisms for the steam reforming of methanol on metal surfaces. In particular, we are focusing on the initial steps of dissociative adsorption of both H2O and CH3OH on a new alloy (PdZn) catalyst. The research uses the plane wave DFT codes VASP, which has been installed and optimized on Franklin. Typically, the NEB (nudged elastic band) calculation to find the reaction path consists of 7-9 images, each is optimized with up to 16 cores. A typical optimization requires 48-72 hours of CPU time.