Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

Michele Monteferrante, Sara Bonella, Simone Meloni, Eric Vanden-Eijnden, Giovanni Ciccotti

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Brute force histogram calculation and a recently developed method to efficiently reconstruct the free energy profile of complex systems (the single-sweep method) are combined with ab initio molecular dynamics to study possible local mechanisms for the diffusion of hydrogen in sodium alanates. These compounds may help to understand key properties of solid state hydrogen storage materials. In this work, the identity of a mobile species observed in experiments characterizing the first dissociation reaction of sodium alanates is investigated. The activation barrier of two suggested processes for hydrogen diffusion in Na3AlH6 is evaluated and, by comparing our results with available experimental information, we are able to discriminate among them and to show that one is compatible with the observed signal while the other is not.

Original languageEnglish (US)
Title of host publicationScientific Modeling and Simulations
EditorsSidney Yip, Tomas Diaz de la Rubia
Pages187-206
Number of pages20
DOIs
StatePublished - 2009

Publication series

NameLecture Notes in Computational Science and Engineering
Volume68 LNCSE
ISSN (Print)1439-7358

Keywords

  • Activated processes
  • Free energy reconstruction
  • Hydrogen storage
  • Radial basis reconstruction
  • Single-sweep method
  • Sodium alanates
  • String method
  • TAMD

ASJC Scopus subject areas

  • Modeling and Simulation
  • Engineering(all)
  • Discrete Mathematics and Combinatorics
  • Control and Optimization
  • Computational Mathematics

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  • Cite this

    Monteferrante, M., Bonella, S., Meloni, S., Vanden-Eijnden, E., & Ciccotti, G. (2009). Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates. In S. Yip, & T. D. de la Rubia (Eds.), Scientific Modeling and Simulations (pp. 187-206). (Lecture Notes in Computational Science and Engineering; Vol. 68 LNCSE). https://doi.org/10.1007/978-1-4020-9741-6_13