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  • Title: A comparative investigation of H(2) adsorption strength in Cd- and Zn-based metal organic framework-5.
    Author: Srepusharawoot P, Araújo CM, Blomqvist A, Scheicher RH, Ahuja R.
    Journal: J Chem Phys; 2008 Oct 28; 129(16):164104. PubMed ID: 19045244.
    Abstract:
    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.
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