Ab-initio study of hydrogen mobility in the vicinity of MgH₂Mg interface: The role of Ti and TiO₂

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• 作者：Radojka Vujasin^a ; ^{radojka.vujasin@vinca.rs} ; Jasmina Grbović Novaković^a ; ^{jasnag@vinca.rs} ; Nikola Novaković^a ; ^{novnik@vinca.rs} ; Simone Giusepponi^b ; ^{simone.giusepponi@enea.it} ; Massimo Celino^b ; ^{massimo.celino@enea.it}
• 关键词：Ab&ndash ; initio calculations ; Hydrogen storage ; Hydrogen desorption ; Interfaces ; Dopants ; Oxidation
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：696
• 期：Complete
• 页码：548-559
• 全文大小：2872 K
• 卷排序：696

文摘

MgH2Mg interface doped with both Ti and TiO2 is studied using DFT simulations. Values of work of adhesion confirm dopants notably stabilize MgH2 Mg interface. MD simulations show Ti doping is more efficient in desorption temperature lowering. No noticeable drift of O atoms away from Ti in TiO2 doped interface MD simulation. Presence of oxygen atoms causes shorter TiH bonds and reduced mobility of H atoms.