TY - JOUR
T1 - First-principles computational discovery of materials for hydrogen storage
AU - Ozolins, V.
AU - Akbarzadeh, A. R.
AU - Gunaydin, H.
AU - Michel, K.
AU - Wolverton, C.
AU - Majzoub, H.
PY - 2009
Y1 - 2009
N2 - Hydrogen-fuelled vehicles require a cost-effective, lightweight material with precisely targeted thermodynamics and fast kinetics of hydrogen release. Since none of the conventional metal hydrides satisfy the multitude of requirements for a practical H2 storage system, recent research efforts have turned to advanced multicomponent systems based on complex hydrides. We show that first-principles density-functional theory (DFT) calculations have become a valuable tool for understanding and predicting novel hydrogen storage materials and understanding the atomic-scale kinetics of hydrogen release. Recent studies have used DFT calculations to (i) predict crystal structures of new solid-state hydrides, (ii) determine phase diagrams and thermodynamically favoured reaction pathways in multinary hydrides, and (iii) study microscopic kinetics of diffusion, phase transformations, and hydrogen release.
AB - Hydrogen-fuelled vehicles require a cost-effective, lightweight material with precisely targeted thermodynamics and fast kinetics of hydrogen release. Since none of the conventional metal hydrides satisfy the multitude of requirements for a practical H2 storage system, recent research efforts have turned to advanced multicomponent systems based on complex hydrides. We show that first-principles density-functional theory (DFT) calculations have become a valuable tool for understanding and predicting novel hydrogen storage materials and understanding the atomic-scale kinetics of hydrogen release. Recent studies have used DFT calculations to (i) predict crystal structures of new solid-state hydrides, (ii) determine phase diagrams and thermodynamically favoured reaction pathways in multinary hydrides, and (iii) study microscopic kinetics of diffusion, phase transformations, and hydrogen release.
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U2 - 10.1088/1742-6596/180/1/012076
DO - 10.1088/1742-6596/180/1/012076
M3 - Conference article
AN - SCOPUS:77957054565
SN - 1742-6588
VL - 180
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
IS - 1
M1 - 012076
ER -