Quantum Effects on Adsorption and Diffusion of Hydrogen and Deuterium in Microporous Materials

Monte Carlo and molecular dynamics simulations and neutron scattering experiments are used to study the adsorption and diffusion of hydrogen and deuterium in zeolite Rho in the temperature range of 30−150 K. In the molecular simulations, quantum effects are incorporated via the Feynman−Hibbs variati...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2006-08, Vol.110 (33), p.16666-16671
Main Authors: Kumar, A. V. Anil, Jobic, Hervé, Bhatia, Suresh K
Format: Article
Language:English
Subjects:
Catalysis
Chemical Sciences
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Summary:Monte Carlo and molecular dynamics simulations and neutron scattering experiments are used to study the adsorption and diffusion of hydrogen and deuterium in zeolite Rho in the temperature range of 30−150 K. In the molecular simulations, quantum effects are incorporated via the Feynman−Hibbs variational approach. We suggest a new set of potential parameters for hydrogen, which can be used when Feynman−Hibbs variational approach is used for quantum corrections. The dynamic properties obtained from molecular dynamics simulations are in excellent agreement with the experimental results and show significant quantum effects on the transport at very low temperature. The molecular dynamics simulation results show that the quantum effect is very sensitive to pore dimensions and under suitable conditions can lead to a reverse kinetic molecular sieving with deuterium diffusing faster than hydrogen.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp063034n