Materials 2009, 2(4), 2296-2318; doi:10.3390/ma2042296
Review

Predicting New Materials for Hydrogen Storage Application

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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)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: 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
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MDPI and ACS Style

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

AMA Style

Vajeeston P, Ravindran P, Fjellvåg H. Predicting New Materials for Hydrogen Storage Application. Materials. 2009; 2(4):2296-2318.

Chicago/Turabian Style

Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvåg, Helmer. 2009. "Predicting New Materials for Hydrogen Storage Application." Materials 2, no. 4: 2296-2318.

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