Naslov
Theoretical investigations of CaCu5-type intermetallic hydrides

Autori
Miletić, Goran

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Program and the Book of Abstracts from Workshop of French, Croatian and Serbian Researchers on Hydrogen Storage and Energy Related Materials / (ur.). - Belgrade, Serbia : Vinča Institute of Nuclear Sciences, University of Belgrade, Belgrade, Serbia Hydrogen Storage Initiative Serbia, Belgrade, Serbia, 2016. (ISBN: 978-86-7306-136-8). / Grbović Novaković, Jasmina ; Milošević, Sanja ; Kurko, Sandra - Beograd : Vinča Institute of Nuclear Sciences : Hydrogen Storage Initiative, 2016, Xx-xx

ISBN
978-86-7306-136-8

Skup
Workshop of French, Croatian and Serbian Researchers on Hydrogen Storage and Energy Related Materials

Mjesto i datum
Beograd, Srbija, 18.10.2016. - 19.10.2016

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
DFT calculations ; Intermetallics ; Hydrogen Storage ; Electronic Properties

Sažetak
Results of recent theoretical (density functional theory based) investigations of interaction of some CaCu5-type intermetallic compounds with hydrogen (resulting in RM5Hx stoichiometry where R=rare earth or Ca and M=3d element) will be presented. Cohesive, structural and magnetic properties of the investigated compounds will be presented and discussed. Hydride phases were modelled under assumption of isostructurality with known crystal structures of hydrides obtained earlier from experiment (neutron diffraction). Site preference of hydrogen atoms was determined and enthalpies of formation for transitions between different phases were calculated. Reasonable agreement was found between present theoretical results and previous experimental data.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA