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A comparative inves...
A comparative investigation of H-2 adsorption strength in Cd- and Zn-based metal organic framework-5
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- Srepusharawoot, P. (författare)
- Uppsala universitet,Kondenserade materiens teori (Fysik IV)
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- Araujo, C. M. (författare)
- Uppsala universitet,Kondenserade materiens teori (Fysik IV)
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- Blomqvist, A. (författare)
- Uppsala universitet,Kondenserade materiens teori (Fysik IV)
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- Scheicher, Ralph H. (författare)
- Uppsala universitet,Kondenserade materiens teori (Fysik IV)
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- Ahuja, Rajeev (författare)
- Uppsala universitet,KTH,Materialvetenskap,Kondenserade materiens teori (Fysik IV)
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(creator_code:org_t)
- AIP Publishing, 2008
- 2008
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 129:16
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Hydrogen binding energies for the primary and secondary adsorption sites in the Cd- and Zn-based metal organic framework-5 (MOF-5) were studied using density functional theory. Out of the three exchange-correlation functionals employed in our study, we find that the local density approximation yields a qualitatively correct description of the interaction strengths of H-2 in MOF-5 systems. The H-2 adsorption energies for all trapping sites in Zn- and Cd-based MOF-5 are seen to be of the same order of magnitude but with a generally stronger binding in Cd- based MOF-5 as compared to Zn- based MOF-5. In particular, the H-2 binding energy at the secondary adsorption sites in Cd- based MOF-5 is increased by around 25% compared to Zn-based MOF-5. This result suggests that Cd- based MOF-5 would be better suited to store hydrogen at higher temperatures than Zn-based MOF-5.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- density-functional theory
- hydrogen adsorption
- correlation-energy
- electron-gas
- storage
- accurate
- binding
- forces
- design
- mofs
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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