Stability and hydrogen adsorption properties of Mg/TiMn2 interface by first principles calculation

• Published in: Surface science 2016-11, Vol.653, p.22-26
• Main Authors: Dai, J.H., Jiang, X.W., Song, Y.
• Format: Article
• Language: English
• Subjects: Adsorption; First principles; Interface; Mg/TiMn2
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2016.05.006

First principles calculations were carried out to study the stability and hydrogen adsorption properties of Mg/TiMn2 interface. The surface stability and hydrogen adsorption of TiMn2 were explored. The Mn terminated (001) is the most stable surface among the considered surfaces of TiMn2 and TiMn2 surface shows better hydrogen adsorption ability than the pure Mg surface. Two models coupling the Mg(0001) surface and the TiMn2(001) surface with different terminations were constructed to explore the Mg/TiMn2 interface. The Mg(0001)/Mn terminated TiMn2(001) with interface is much more stable than that of Ti terminated system. These two interfaces both show good hydrogen adsorption ability, in which the Mn terminated interface shows −1.62eV of hydrogen adsorption energy. The electronic structures of the considered systems are evaluated. The negative adsorption energies of hydrogen on the surface and interface systems are further explained by the analysis of the density of states. [Display omitted] •Surface stability of TiMn2 film and its hydrogen adsorption property are studied.•The interface between Mg and TiMn2 film is constructed.•Inserting of TiMn2 layers greatly promotes the hydrogenation properties of Mg.