Computational Design of Materials for Hydrogen Storage
EMSL Project ID
9601
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: A. Identify materials that can meet DOEs targets for hydrogen storage in vehicles, in particular high weight percent of hydrogen and fast enough loading/unloading of hydrogen gas;
B. 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;
C. Provide insight and suggestions for experimental studies on hydrogen storage materials.
A variety of materials will be studied, both known materials undergoing active research today as well as new materials that have not yet been made. The following groups of materials will, in particular, be studied:
1. Alanates, in particular sodium alanate, the most efficient reversible hydrogen storage material known at present;
2. Hydrides of magnesium based alloys;
3. Sodium borohydride;
4. Boron/nitrogen and aluminum/nitrogen hydrides;
5. Methanol/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 the identification of the various diffusion paths both for hydrogen as well as other atoms in order 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.
Project Details
Project type
Capability Research
Start Date
2005-10-01
End Date
2008-10-05
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks II. Surface diffusion
Arnadottir L, EM Stuve, and H Jonsson. 2012. "Adsorption of Water Monomer and Clusters on Platinum(111) Terrace and Related Steps and Kinks II. Surface Diffusion." Surface Science 606(3-4):233-238. doi:10.1016/j.susc.2011.09.024
The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)
Arnadottir L, EM Stuve, and H Jonsson. 2012. "The Effect of Coadsorbed Water on the Stability, Con?guration and Interconversion of Formyl (HCO) and Hydroxymethylidyne (COH) on Platinum (1 1 1)." Chemical Physics Letters 541:32-38. doi:10.1016/j.cplett.2012.05.024
Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks
Arnadottir L, EM Stuve, and H Jonsson. 2010. "Adsorption of Water Monomer and Clusters on Platinum(111) Terrace and Related Steps and Kinks I. Configurations, Energies, and Hydrogen Bonding." Surface Science 604(21-22):1978-1986. doi:10.1016/j.susc.2010.08.007