Next Article in Journal
Hydroisomerization of n-Butane over Platinum-Promoted Cesium Hydrogen Salt of 12-Tungstophosphoric Acid
Previous Article in Journal
Silk Fibroin Based Porous Materials
Previous Article in Special Issue
Polymer Composite and Nanocomposite Dielectric Materials for Pulse Power Energy Storage
Materials 2009, 2(4), 2296-2318; doi:10.3390/ma2042296

Predicting New Materials for Hydrogen Storage Application

* ,  and
Center for Materials Sciences and Nanotechnology, Department of Chemistry, University of Oslo, Box 1033 Blindern N-0315, Oslo, Norway
* Author to whom correspondence should be addressed.
Received: 2 December 2009 / Accepted: 11 December 2009 / Published: 14 December 2009
(This article belongs to the Special Issue Energy Technology for the 21st Century - Materials and Devices)
View Full-Text   |   Download PDF [8126 KB, uploaded 16 December 2009]   |  


Knowledge about the ground-state crystal structure is a prerequisite for the rational understanding of solid-state properties of new materials. To act as an efficient energy carrier, hydrogen should be absorbed and desorbed in materials easily and in high quantities. Owing to the complexity in structural arrangements and difficulties involved in establishing hydrogen positions by x-ray diffraction methods, the structural information of hydrides are very limited compared to other classes of materials (like oxides, intermetallics, etc.). This can be overcome by conducting computational simulations combined with selected experimental study which can save environment, money, and man power. The predicting capability of first-principles density functional theory (DFT) is already well recognized and in many cases structural and thermodynamic properties of single/multi component system are predicted. This review will focus on possible new classes of materials those have high hydrogen content, demonstrate the ability of DFT to predict crystal structure, and search for potential meta-stable phases. Stabilization of such meta-stable phases is also discussed.
Keywords: hydrogen storage materials; theoretical modeling; complex hydrides; structural study hydrogen storage materials; theoretical modeling; complex hydrides; structural study
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote |
MDPI and ACS Style

Vajeeston, P.; Ravindran, P.; Fjellvåg, H. Predicting New Materials for Hydrogen Storage Application. Materials 2009, 2, 2296-2318.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here


[Return to top]
Materials EISSN 1996-1944 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert