First Principles Study of Hydrogen Storage Materials Spillover Mechanism and Dehydrogenation

Abstract

Hydrogen is the most needed source of energy for human being to reduce the environmental pollution, and to control the global warming. For commercial use, the storage system should satisfy the Department of Energy (DOE) target (ex. gravimetric density~9.0wt%, volumetric density of 81gL-1). To attain this goal, the hydrogen storage system should contain large surface area and the binding energy needs to be in the intermediate range. In particular, sorption based method is growing trend for making hydrogen economy feasible in the upcoming years. However, for practical use of such materials, it must adsorb and release H2 near ambient temperatures. To overcome this difficulty spillover of H atoms was tried by using bridge-building treatment of metal catalyst on the receptor surface, which enhanced the hydrogen uptake at ambient condition. But still there is lack of understanding about the migration of H atom from the catalytic site to the receptor or migration throughout the whole receptor surface newline