DFT study of interstitial hydrogen in tantalum lattice

Roberto Grena, Massimo Celino, Pietro Tarquini

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Density Functional Theory computations are useful tools in the study of materials behaviour in presence of Hydrogen, and can be a valid help in the analysis of Hydrogen production processes and storage. In the present paper this technique is applied to Tantalum, a possible material for the realization of membranes for Hydrogen purification, resistant to highly corrosive environment (e.g. in the separation step in the Sulphur-Iodine process). A DFT study of the Tantalum lattice with interstitial Hydrogen at different concentrations is presented, with: a discussion on the preferential interstitial sites; a study of the displacements of Ta atoms caused by the Hydrogen presence, and of the interaction between two Hydrogens in the lattice; the calculation of the heat of solution and of the enlargement of the lattice at different Hydrogen concentrations; and, finally, the dependence of two elastic constants on the Hydrogen concentration, an important aspect in the study of the structural resistance of the material. © 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Original languageEnglish
Pages (from-to)13858 - 13865
Number of pages8
JournalInternational Journal of Hydrogen Energy
Issue number21
Publication statusPublished - Oct 2011


All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

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