NERSC Initiative for Scientific Exploration (NISE) 2011 Awards

Computational Studies of Methanol Steam Reforming

Hua Guo, University of New Mexico

Associated NERSC Project: Quantum dynamics of elementary reactions in the gas phase and on surfaces (m627)

The proposed research aims at the elucidation of the reaction mechanism for methanol steam reforming, a process that generate H2 fuel for fuel cells. A better understanding of the catalytic process can help designing new and more effective catalyst.

Environmental and geopolitical concerns over fussil fuels have stimulated exploration of alternative energy sources. One promising approach to clean fuel cell applications is the on board generation of hydrogen from methanol steam reforming (MSR), which bypasses the difficult problem of hydrogen storage. The current catalyst (Cu/ZnO) has a few undesirable properties such as sintering at high temperatures. A more thermally stable catalyst (PdZn/ZnO) has been discovered recently. However, there is poor understanding of the catalytic mechanism of MSR. This research project will explore the reaction mechanisms for the steam reforming of methanol on various metal/oxide surfaces, in collaboration with an experimentalist (A. Datye at UNM). In particular, we will be focusing on various Cu and the alloy PdZn surfaces, and will map out the reaction pathways using the plane-wave density functional theory implemented in the VASP.