Related Experiment Video
Updated: Apr 11, 2026

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
Published on: February 8, 2018
First principles study on stability and hydrogen adsorption properties of Mg/Ti interface
1School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weihai 264209, China. sy@hitwh.edu.cn.
Abstract:
The hydrogenation and stability properties of the Mg/Ti interface are studied by first-principles calculations. The strain of lattice and movement of ions were imposed to search for a stable Mg/Ti interface. The anti-symmetrical configuration was found to be the most stable. The easiest transition pathway from anti-symmetrical to symmetrical configuration may be through the diagonal direction with no energy barrier. The hydrogen adsorption at distinguished positions in the Mg/Ti interface is investigated. The negative hydrogen adsorption energy reaches -0.991 eV at the top site in the interface, which will highly favor the thermodynamic stability of the Mg/Ti interface. The electronic structure is studied and it was found that the Ti acts as a hydrogen atom 'capturer' and strong interactions between H and its surrounding Ti and Mg atoms are expected. Thus, inserting Ti layers could create an interfacial zone where the adsorptions of hydrogen atoms may get stabilized and therefore improve the hydrogen storage properties of Mg.
More Related Videos
14:11Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
07:37TiO2-coated Hollow Glass Microspheres with Superhydrophobic and High IR-reflective Properties Synthesized by a Soft-chemistry Method
Published on: April 26, 2017
Related Concept Videos
Adsorption Isotherms II
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
Complexation Equilibria: Factors Influencing Stability of Complexes
Adsorption Isotherms I