Naslov
DFT studies of interaction between intermetallic compounds and hydrogen

Autori
Miletić, I., Goran

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

Izvornik
Program & Abstracts, 2014 EMN East Meeting, Beijing, China, 2014 EMNEM, B1-9. / - , 2014

Skup
2014 Energy Materials Nanotechnology East Meeting

Mjesto i datum
Peking, Kina, 12.05.2014. - 15.05.2014

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
DFT calculations; intermetallic compounds; metal hydrides; energetics of hydride formation

Sažetak
Recent (including published [1, 2]) results obtained from density functional theory based calculations on hydrides of Haucke intermetallic compounds described by general formula AB5-xXxHy (A=Ca, Y, Sm ; B=Ni, Co ; X=Al, Ga) are presented and discussed. Investigated aspects of hydride formation include interstitial site preference of hydrogen atoms, influence of the substituting element X on the stability of hydrides, energetics of transitions between different hydride phases and influence of insertion of hydrogen on magnetic properties. Interstitial site preference is compared with expectations based on geometrical model. Presented results are compared with previously obtained experimental and theoretical results.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA