Journal ArticleDOI
Trends in hydride formation energies for magnesium-3d transition metal alloys
TLDR
In this paper, density functional theory was used to investigate the hydride formation in magnesium-3d transition metal (TM) alloys of potential interest as hydrogen storage media.About:
This article is published in Journal of Alloys and Compounds.The article was published on 2005-01-11. It has received 82 citations till now. The article focuses on the topics: Hydride & Hydrogen storage.read more
Citations
More filters
Journal ArticleDOI
Hydrogen storage in magnesium clusters: quantum chemical study.
TL;DR: The predicted decrease of the hydrogen desorption temperature is an important step toward the application of Mg as a hydrogen storage material.
Journal ArticleDOI
Hydrogen in magnesium: new perspectives toward functional stores
TL;DR: In this paper, a new approach of tailoring the properties of metal hydrides through size restriction at the nanoscale is discussed, which already shows great promise in leading to further breakthroughs because both thermodynamics and kinetics can be effectively controlled at molecular levels.
Journal ArticleDOI
Hydrogen dissociation and diffusion on transition metal (= Ti, Zr, V, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag)-doped Mg(0001) surfaces
Monica Pozzo,Dario Alfè +1 more
TL;DR: In this article, a density functional theory investigation of H 2 dissociation and subsequent atomic H diffusion on TM (=Ti, V, Zr, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag, etc.)-doped Mg(0001) surfaces is presented.
Posted Content
Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces
Monica Pozzo,Dario Alfè +1 more
TL;DR: In this paper, a systematic ab-initio density functional theory investigation of hydrogen dissociation and subsequent atomic H diffusion on TM( =Ti,V,Zr,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) surfaces is presented.
Journal ArticleDOI
Hydrogenation properties of Mg–Al alloys
TL;DR: In this paper, the properties of Mg-Al alloys in relation to hydrogen storage are reviewed and it is observed that the enthalpy of hydride formation of magnesium is lowered upon alloying with Al due to a slightly endothermic disproportionation reaction.
References
More filters
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
Hydrogen-storage materials for mobile applications
TL;DR: Recent developments in the search for innovative materials with high hydrogen-storage capacity are presented.
Journal ArticleDOI
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
TL;DR: In this paper, a simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE), which improves the chemisorption energy of atoms and molecules on transition-metal surfaces.