Related Experiment Video
Updated: Jul 19, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
First-principle study of adsorption of hydrogen on Ti-doped Mg(0001) surface
A J Du1, Sean C Smith, X D Yao
1Centre for Computational Molecular Science, Chemistry Building, The University of Queensland, QLD 4072, Brisbane, Australia.
Abstract:
Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H2 molecules, respectively). Additionally, a molecular adsorption state of H2 above the Ti atom is observed for the first time and is attributed to the polarization of the H2 molecule by the Ti cation. Our results parallel recent findings for H2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.
More Related Videos
09:43Study of Short Peptide Adsorption on Solution Dispersed Inorganic Nanoparticles Using Depletion Method
Published on: April 11, 2020
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
Adsorption of Gases on Solids
Adsorption Isotherms I
Heterogeneous Catalysis