Crystals 2012, 2(3), 1261-1282; doi:10.3390/cryst2031261

Electronic Principles of Hydrogen Incorporation and Dynamics in Metal Hydrides

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Received: 20 March 2012; in revised form: 14 July 2012 / Accepted: 18 July 2012 / Published: 30 August 2012
(This article belongs to the Special Issue Hydrogen Storage Alloys)
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Abstract: An approach to various metal hydrides based on electronic principles is presented. The effective medium theory (EMT) is used to illustrate fundamental aspects of metal-hydrogen interaction and clarify the most important processes taking place during the interaction. The elaboration is extended using the numerous existing results of experiment and calculations, as well as using some new material. In particular, the absorption/desorption of H in the Mg/MgH2 system is analyzed in detail, and all relevant initial structures and processes explained. Reasons for the high stability and slow sorption in this system are noted, and possible solutions proposed. The role of the transition-metal impurities in MgH2 is briefly discussed, and some interesting phenomena, observed in complex intermetallic compounds, are mentioned. The principle mechanism governing the Li-amide/imide transformation is also discussed. Latterly, some perspectives for the metal-hydrides investigation from the electronic point of view are elucidated.
Keywords: hydrogen storage; metal hydrides; MgH2; complex hydrides; Li-amide/imide; electronic structure; ab initio calculation; DFT; sorption kinetics; catalysts
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MDPI and ACS Style

Ivanović, N.; Novaković, N.; Radisavljević, I.; Matović, L.; Grbović Novaković, J. Electronic Principles of Hydrogen Incorporation and Dynamics in Metal Hydrides. Crystals 2012, 2, 1261-1282.

AMA Style

Ivanović N, Novaković N, Radisavljević I, Matović L, Grbović Novaković J. Electronic Principles of Hydrogen Incorporation and Dynamics in Metal Hydrides. Crystals. 2012; 2(3):1261-1282.

Chicago/Turabian Style

Ivanović, Nenad; Novaković, Nikola; Radisavljević, Ivana; Matović, Ljiljana; Grbović Novaković, Jasmina. 2012. "Electronic Principles of Hydrogen Incorporation and Dynamics in Metal Hydrides." Crystals 2, no. 3: 1261-1282.

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