Issue 44, 2015

Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe

Abstract

Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.

Graphical abstract: Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe

Article information

Article type
Paper
Submitted
09 Mar 2015
Accepted
09 Apr 2015
First published
09 Apr 2015

RSC Adv., 2015,5, 34894-34899

Author version available

Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe

V. Koteski, J. Belošević-Čavor, K. Batalović, J. Radaković and A. Umićević, RSC Adv., 2015, 5, 34894 DOI: 10.1039/C5RA04168F

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