Paper Title:
Thermodynamic Database for Hydrogen Storage Materials
  Abstract

In order to be used for applications, the thermodynamic stability of a candidate hydrogen storage material should be suitable for hydrogen sorption at room conditions. By mixing different hydrides, it is possible to promote the hydrogenation/dehydrogenation processes. On the other hand, small changes in composition allow a tailoring of thermodynamic stability of hydrides. Knowledge of thermodynamic stability of hydrides is thus fundamental to study the hydrogenation/dehydrogenation processes and useful to rationalize synthesis reactions and to suggest possible alternative reaction routes. The purpose of this work is to develop a consistent thermodynamic database for hydrogen storage systems by the CALPHAD approach. Experimental data have been collected from the literature. When experimental measurements were scarce or completely lacking, estimations of the energy of formation of hydrides have been obtained by ab initio calculations performed with the CRYSTAL code. Several systems of interest for hydrogen storage have been investigated, including metallic hydrides (M-H) and complex hydrides. The effect on thermodynamic properties of fluorine-to-hydrogen substitution in some simple hydrides is also considered. Calculated and experimental thermodynamic properties of various hydrides have been compared and a satisfactory agreement has been achieved.

  Info
Periodical
Edited by
Pietro VINCENZINI, Cynthia POWELL, Marco VITTORI ANTISARI, Vincenzo ANTONUCCI and Fausto CROCE
Pages
213-218
DOI
10.4028/www.scientific.net/AST.72.213
Citation
M. Baricco, M. Palumbo, E. Pinatel, M. Corno, P. Ugliengo, "Thermodynamic Database for Hydrogen Storage Materials", Advances in Science and Technology, Vol. 72, pp. 213-218, 2010
Online since
October 2010
Export
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: J.W. Zhao, Hua Ding, Wen Juan Zhao, X.F. Tian, H.W. Xiao, Hong Liang Hou
Abstract:The microstructures of Ti6Al4V alloy after hydrogenation have been investigated and analysed by optical microscopy (OM), X-ray diffraction...
295
Authors: Marina G. Shelyapina, Daniel Fruchart
Abstract:During the last decades hydrogen has attracted worldwide attention as an energy carrier. MgH2 is one of the most promising materials for...
227
Authors: Elena Kurenkova, Anna Vyvodtseva, Marina G. Shelyapina, Vladimir I. Chizhik, Alexandr V. Ievlev, N.E. Skryabina, Anahit G. Aleksanyan, Daniel Fruchart
Abstract:According to 1H NMR study in fcc hydrides of disordered Ti-V alloys hydrogen atoms are distributed over both octahedral and...
254
Authors: Xiao Jiang Hou, Hong Chao Kou, Tie Bang Zhang, Rui Hu, Jin Shan Li, Xiang Yi Xue
Abstract:In order to study the improvement mechanism of transition metal elements on Mg-based hydrogen storage alloys, especially for the structures...
44