Improving the hydrogen storage capacity of metal organic framework by chemical functionalization

Closoborate-transition metal complexes for hydrogen storage

“…It indicates that there is a Kubas interaction between transition metal atom and adsorbed H 2 molecules. 43 This elongation in H-H bond length than the free H 2 molecule is due to the charge transfer from d orbital of the transition metal atom to the adsorbed H 2 molecules.…”

“…Kumar et al have modied the metal-organic framework by incorporating transition metal through -OH and -SH functionalization of triphenyl linkers to improve the hydrogen storage capacity of metal-organic framework. 43 They applied atoms in molecules theory to characterize the nature of interaction between H 2 and metal centres. Their calculated interaction energy value per H 2 varies from À5.47 to À15.67 kcal mol À1 and is suitable for room temperature hydrogen storage.…”

The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials

“…Thus, a number of strategies have been proposed for increasing the affinity of MOF towards hydrogen binding [235]. These include, the design and control of porosity [236], functionalization of the organic linkers [237], hydrogen spillover [114,115], introduction of open metal sites in the organic linkers and metal clusters [142,[238][239][240][241], and decoration of MOF surfaces with alkali metal atoms [242][243][244]. DFT methods have been intensively employed in the last two mentioned approaches hence we revise next the benchmark tests undertaken in those areas.…”

Hydrogen and Fuel Cell Technologies at the Hydrogen South Africa (HySA) Systems Competence Centre

“…This drastic decrease in the hydrogen storage capacities of MOFs is a direct result of the decrease in the binding energy between hydrogen molecules and the MOF surface. HySA Systems R&D has been focused on both the synthesis of MOF materials exhibiting high specifi c surface area and the post-synthetic pgm treatment of these materials in order to facilitate high hydrogen storage capacities under ambient conditions of temperature and pressure (25). Syntheses of materials have been centred on the preparation of MOF-5, MOF-177 and IRMOF-8.…”