Jump to main content
Jump to site search

Issue 12, 2007
Previous Article Next Article

Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage

Author affiliations

Abstract

Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage, but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through mixing metal hydrides with other compounds. A very large number of possible destabilized metal hydride reaction schemes exist, but the thermodynamic data required to assess the enthalpies of these reactions are not available in many cases. We have used density functional theory calculations to predict the reaction enthalpies for more than 300 destabilization reactions that have not previously been reported. The large majority of these reactions are predicted not to be useful for reversible hydrogen storage, having calculated reaction enthalpies that are either too high or too low, and hence these reactions need not be investigated experimentally. Our calculations also identify multiple promising reactions that have large enough hydrogen storage capacities to be useful in practical applications and have reaction thermodynamics that appear to be suitable for use in fuel cell vehicles and are therefore promising candidates for experimental work.

Graphical abstract: Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 08 Dec 2006, accepted on 06 Feb 2007 and first published on 26 Feb 2007


Article type: Invited Article
DOI: 10.1039/B617927D
Citation: Phys. Chem. Chem. Phys., 2007,9, 1438-1452
  •   Request permissions

    Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage

    S. V. Alapati, J. Karl Johnson and D. S. Sholl, Phys. Chem. Chem. Phys., 2007, 9, 1438
    DOI: 10.1039/B617927D

Search articles by author