Understanding Hydrogen Adsorption in Metal−Organic Frameworks with Open Metal
Sites: A Computational Study
Qingyuan Yang
Chongli Zhong
10.1021/jp055908w.s001
https://acs.figshare.com/articles/journal_contribution/Understanding_Hydrogen_Adsorption_in_Metal_Organic_Frameworks_with_Open_Metal_Sites_A_Computational_Study/3243013
Recent experimental investigations show that the open metal sites may have a favorable impact on the hydrogen
adsorption capacity of metal−organic frameworks (MOFs); however, no definite evidence has been obtained
to date and little is known on the interactions between hydrogen and the pore walls of this kind of MOFs. In
this work, a combined grand canonical Monte Carlo simulation and density functional theory calculation is
performed on the adsorption of hydrogen in MOF-505, a recently synthesized MOF with open metal sites, to
provide insight into molecular-level details of the underlying mechanisms. This work shows that metal−oxygen clusters are preferential adsorption sites for hydrogen, and the strongest adsorption of hydrogen is
found in the directions of coordinatively unsaturated open metal sites, providing evidence that the open metal
sites have a favorable impact on the hydrogen sorption capacity of MOFs. The storage capacity of hydrogen
of MOF-505 at room temperature and moderate pressures is predicted to be low, in agreement with the outcome
for hydrogen physisorption in other porous materials.
2006-01-19 00:00:00
canonical Monte Carlo simulation
metal sites
hydrogen adsorption capacity
hydrogen sorption capacity
MOF