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.
All Science Journal Classification (ASJC) codes
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Condensed Matter Physics
- Energy Engineering and Power Technology
Grena, R., Celino, M., & Tarquini, P. (2011). DFT study of interstitial hydrogen in tantalum lattice. International Journal of Hydrogen Energy, 36(21), 13858 - 13865. https://doi.org/10.1016/j.ijhydene.2011.07.130