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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. Bridging the Gaps Between Fluid and Kinetic Magnetic Reconnection Simulations in Large Systems
  4. Decadal Predictability in CCSM4
  5. 3-D Radiation/Hydrodynamic Modeling on Parallel Architectures
  6. Dependence of Secondary Islands in Magnetic Reconnection on Dissipation Model
  7. Simulation of elastic properties and deformation behavior of light-weight protection materials under high pressure
  8. Molecular Mechanisms of the Enzymatic Decomposition of Cellulose Microfibrils
  9. Developing an Ocean-Atmosphere Reanalysis for Climate Applications (OARCA) for the period 1850 to present
  10. Surface Input Reanalysis for Climate Applications 1850 - 2011
  11. Pushing the limits of the GW/BSE method for excited-state properties of molecules and nanostructures
  12. Reaction pathways in methanol steam reformation
  13. Warm Dense Matter simulations using the ALE-AMR code
  14. Modeling the dynamics of catalysts with the adaptive kinetic Monte Carlo method
  15. First-Principles Study of the Role of Native Defects in the Kinetics of Hydrogen Storage Materials
  16. ITER rapid shut-down simulation
  17. First-principles Modeling of Charged-Defect-Assisted Loss Mechanisms in Nitride Light Emitters
  18. Thermodynamic, Transport, and Structural Analysis of Geosilicates Using the SIESTA First Principles Molecular Dynamics Software
  19. Computational Prediction of Protein-Protein Interactions
  20. Light propagation in nanophotonics structures designed for high-brightness photocathodes
  21. ILC Damping Ring beam instabilities
  22. Thermonuclear Explosions from White Dwarf Mergers
  23. Beam Delivery System Optimization of Next Generation X-Ray Light Sources
  24. Electron Transport in Presence of Lattice Vibrations for Electronic, Spintronic and Photovoltaic Devices
  25. High Resolution Climate Simulations with CCSM
  26. Abrupt Climate Change and the Atlantic Meridional Overturning Circulation
  27. Modeling plasma surface interactions for materials under extreme environments
  28. Models for the Explosion of Type Ia Supernovae
Last edited: 2011-06-02 14:48:56
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