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Updated: May 30, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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Hydrogen evolution from formic acid in an ionic liquid solvent: a mechanistic study by ab initio molecular dynamics

B L Bhargava1, Yoshiro Yasaka, Michael L Klein

  • 1Institute for Computational Molecular Science, Temple University, 1900 N. 12th Street, Philadelphia, Pennsylvania 19122, USA. bhargav@sas.upenn.edu

The Journal of Physical Chemistry. B
|July 22, 2011
PubMed
Summary

Formic acid decomposition for hydrogen storage is enhanced in ionic liquids. Molecular dynamics reveal a novel reaction mechanism involving formate anions, differing from gas-phase reactions.

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