Computational study of silica-supported transition metal fragments for Kubas-type hydrogen storage

Computational studies are used for verifying the role of the Kubas interaction in transition metal grafted mesoporous silicas and to rationalize unusual rising enthalpy trends with surface coverage by hydrogen in these systems. The high enthalpies predicted for organometallic fragments containing hydride ligands and the low affinity of Cr(III) for hydrogen have shown that the features are not ideal for a practical hydrogen storage system.