Ab-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2

作者：Vujasin Radojka; Novakovic Jasmina Grbovic; Novakovic Nikola; Giusepponi Simone; Celino Massimo

来源：Journal of Alloys and Compounds, 2017, 696: 548-559.

DOI：10.1016/j.jallcom.2016.11.250

• Ab–initio calculations
• Hydrogen storage
• Hydrogen desorption
• Interfaces
• Dopants
• Oxidation

Abstract(#br)Doping of MgH 2 with transition metals and their oxides is well-known procedure to improve its hydrogen (de)sorption properties, namely to lower the temperature of desorption and to achieve the kinetics speedup. In order to assess the influence Ti and TiO 2 doping has on H mobility and ...

• 出版日期2017-3-5