First-Principles Study of Hydrogen Storage in Fe-Ti System

Abstract:

In this study, a first-principles investigation of hydrogen storage in the FeTi intermetallic is carried out. The structural and electronic changes due to hydrogen insertion into the FeTi intermetallic are determined using DFT and pseudo-potential calculations through the code SIESTA (Spanish Initiative for Electronic Simulation of Thousand of Atoms). The pseudopotentials are constructed using Troullier and Martins parametrization which describes correctly the ion-electron interactions. To define the real-space grid, necessary for numerical calculations of the electron density, detailed tests were performed in order to choose the appropriate basis set, the energy cutoff and the k-grid cutoff. The exchange-correlation potential is treated with the generalized gradient approximation (GGA). Lattice data, bonding properties and the density of states provide an explanation for the role played by hydrogen in the chemical bond with the Ti and Fe constituents.

• Periodical: Defect and Diffusion Forum (Volume 365)
• Pages: 266-271
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.365.266
• Online since: July 2015
• Authors: Ahlem Khadraoui*, Fatima Zohra Bentayeb
• Keywords: DFT Calculation, Fe-Ti Alloy, Hydrogen Storage, Intermetallic Hydrides

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