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NERSC Initiative for Scientific Exploration (NISE) 2010 Awards

Reaction pathways in methanol steam reformation

Hua Guo, University of New Mexico

Associated NERSC Project: Quantum dynamics of elementary reactions in the gas phase and on surfaces (m627), Principal Investigator: Hua Guo

NISE Award: 200,000 Hours
Award Date: February 2010

Methanol
Methanol steam reforming is a promising process capable of generating hydrogen fuel for mobile fuel cell applications. 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. This research project is exploring the reaction mechanisms for the steam reforming of methanol on metal surfaces, in collaboration with an experimentalist (A. Datye at UNM). In particular, we are focusing on the initial steps of dissociative adsorption of both H2O and CH3OH on a new alloy (PdZn) catalyst.

 

 

Table of Contents

  1. Overview
  2. Modeling the Energy Flow in the Ozone Recombination Reaction
  3. 3-D Radiation/Hydrodynamic Modeling on Parallel Architectures
  4. Dependence of Secondary Islands in Magnetic Reconnection on Dissipation Model
  5. Simulation of elastic properties and deformation behavior of light-weight protection materials under high pressure
  6. Molecular Mechanisms of the Enzymatic Decomposition of Cellulose Microfibrils
  7. Developing an Ocean-Atmosphere Reanalysis for Climate Applications (OARCA) for the period 1850 to present
  8. Surface Input Reanalysis for Climate Applications 1850 - 2011
  9. Pushing the limits of the GW/BSE method for excited-state properties of molecules and nanostructures
  10. Reaction pathways in methanol steam reformation
  11. Warm Dense Matter simulations using the ALE-AMR code
  12. Modeling the dynamics of catalysts with the adaptive kinetic Monte Carlo method
  13. First-Principles Study of the Role of Native Defects in the Kinetics of Hydrogen Storage Materials
  14. ITER rapid shut-down simulation
  15. First-principles Modeling of Charged-Defect-Assisted Loss Mechanisms in Nitride Light Emitters
  16. Thermodynamic, Transport, and Structural Analysis of Geosilicates Using the SIESTA First Principles Molecular Dynamics Software
  17. Computational Prediction of Protein-Protein Interactions
  18. Light propagation in nanophotonics structures designed for high-brightness photocathodes
  19. ILC Damping Ring beam instabilities
  20. Thermonuclear Explosions from White Dwarf Mergers
  21. Beam Delivery System Optimization of Next Generation X-Ray Light Sources
  22. Electron Transport in Presence of Lattice Vibrations for Electronic, Spintronic and Photovoltaic Devices
  23. High Resolution Climate Simulations with CCSM
  24. Abrupt Climate Change and the Atlantic Meridional Overturning Circulation
  25. Modeling plasma surface interactions for materials under extreme environments
  26. Models for the Explosion of Type Ia Supernovae
Last edited: 2024-10-03 19:38:26
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