A comparative investigation of H(2) adsorption strength in Cd- and Zn-based metal organic framework-5

作者：Srepusharawoot Pornjuk^*; Araujo C Moyses; Blomqvist Andreas; Scheicher Ralph H; Ahuja Rajeev

来源：Journal of Chemical Physics, 2008, 129(16): 164104.

DOI：10.1063/1.2997377

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.

• 出版日期2008-10-28