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Structural, electronic and thermodynamic properties of Al- and Si-doped α-, γ-, and β-MgH2: Density functional and hybrid density functional calculations
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
2012 (engelsk)Inngår i: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 37, nr 11, s. 9112-9122Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

In this work, we present a detailed study of Al- and Si-doped α-, γ-, and β-MgH 2 phases using the gradient corrected density functional GGA-PBE and the hybrid Hartree-Fock density functionals PBE0 and HSE06 within the framework of generalized Kohn-Sham density functional theory (DFT) using a plane-wave basis set. We investigate the structural, electronic, and thermodynamical properties of these compounds with regard to their hydrogen storage effectiveness. PBE0 and HSE06 predict cell parameters and bond lengths that are in good agreement with the GGA-PBE calculations and previously known experimental results. As expected smaller band gaps (E gs) are predicted by GGA-PBE for the pure magnesium hydride phases. PBE0 overcomes the deficiencies of DFT in treating these materials better than HSE06 and yields E gs that compare even better with previous GW calculations. Both the hybrid functionals increase the E gs of the Al-doped magnesium hydrides by much less magnitudes than of the Si-doped phases. This difference is interpreted in terms of charge density distributions. Best H 2 adsorption energies (ΔH ads) are computed by HSE06 while GGA-PBE significantly overestimates them. Si-doped α- and β-MgH 2 exhibited the least negative ΔH ads in close proximity to the H 2 binding energy range of -0.21 to -0.41 eV ideal for practical H 2 storage transportation applications.

sted, utgiver, år, opplag, sider
2012. Vol. 37, nr 11, s. 9112-9122
Emneord [en]
Density of states, Hybrid density functionals, Hydrogen storage, Magnesium hydride
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-96176DOI: 10.1016/j.ijhydene.2012.03.038ISI: 000304976300021Scopus ID: 2-s2.0-84861094299OAI: oai:DiVA.org:kth-96176DiVA, id: diva2:532333
Merknad
QC 20120611Tilgjengelig fra: 2012-06-11 Laget: 2012-05-31 Sist oppdatert: 2017-12-07bibliografisk kontrollert

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