Finite-Temperature Hydrogen Adsorption and Desorption Thermodynamics Driven by Soft Vibration Modes

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It has been widely accepted that enhanced dihydrogen adsorption is required for room-temperature hydrogen storage on nanostructured porous materials. Here we report, based on results of first-principles total energy and vibrational spectrum calculations, finite-temperature adsorption and desorption thermodynamics of hydrogen molecules that are adsorbed on the metal center of metal-porphyrin-incorporated graphene. We have revealed that the room-temperature hydrogen storage is achievable not only with the enhanced adsorption enthalpy, but also with soft-mode driven vibrational entropy of the adsorbed dihydrogen molecule. The soft vibration modes mostly result from multiple orbital coupling between the hydrogen molecule and the buckled metal center, for example, in Ca-porphyrin-incorporated graphene. Our study suggests that the current design strategy for room-temperature hydrogen storage materials should be modified with explicitly taking the finite-temperature vibration thermodynamics into account.
Publisher
AMER PHYSICAL SOC
Issue Date
2013-08
Language
English
Article Type
Article
Keywords

ADSORBED MOLECULES; STORAGE; ENTROPIES; SITES; METAL

Citation

PHYSICAL REVIEW LETTERS, v.111, no.6

ISSN
0031-9007
DOI
10.1103/PhysRevLett.111.066102
URI
http://hdl.handle.net/10203/191121
Appears in Collection
NT-Journal Papers(저널논문)
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