Computationally Intensive Research Project
Computational Design of Materials for Hydrogen Storage
MSC News
Additional Information
Hannes Jonsson1, Jim Doll2, Jun Li3, Maciej S. Gutowski3, Purusottam Jena4, P. Jeffrey Hay5, Neil Henson5, John E. Jaffe3, William Stier1, Graeme Henkelman6, David A. Dixon7
1University of Washington, 2Brown University, 3Pacific Northwest National Laboratory, 4Virginia Commonwealth University, 5Los Alamos National Laboratory, 6University of Texas, 7University of Alabama
FY07 Allocation - 900,000
Abstract
We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to:
- identify materials that meet the Department of Energy's targets for hydrogen storage in vehicles, in particular, high weight percent of hydrogen and fast enough loading and unloading of hydrogen gas
- gain an understanding of the physical and chemical properties that are required for efficient condensed matter storage of hydrogen, such as fast enough diffusion and appropriate hydrogen binding energy
- provide insight and suggestions for experimental studies on hydrogen storage materials.
A variety of materials will be studied, including known materials undergoing active research today and new materials to be developed. The following groups of materials will, in particular, be studied:
- alanates, in particular, sodium alanate, which is the most efficient reversible hydrogen storage material known at present
- hydrides of magnesium-based alloys
- sodium borohydride
- boron/nitrogen and aluminum/nitrogen hydrides
- methanol and metaloxide systems.
A wide range of theoretical techniques will be applied on finite as well as periodic representations of the materials. Systematic comparison will be made between various techniques to establish the required level of theory. The binding energy of hydrogen in a wide range of materials will be evaluated to predict the hydrogen content and release temperature of hydrogen gas. A particularly challenging part of the project is to identify the various diffusion paths for hydrogen and other atoms to predict diffusion rates and, thereby, the rate of loading and unloading of the hydrogen. Long time scale simulations will be used to predict the time evolution of the systems. Since unloading of the hydrogen can in some cases involve simultaneous phase separation and corresponding regeneration of the material upon loading, this is a complex problem which will require a team of workers with complementary skills and large computational resources.
