Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges
Romit Chakraborty, Justin J. Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis M. Carsch, Henry Z. H. Jiang, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head‐Gordon
Abstract
. Overall, the results suggest promising prospects for experimentally realizing higher capacity hydrogen storage MOFs, if nontrivial synthetic and desolvation challenges can be overcome. Coupled with the unbounded chemical diversity of MOFs, there is ample scope for additional exploration and discovery.
Topics & Concepts
Quantum chemicalHydrogenMetal-organic frameworkChemistryNanotechnologyComputational chemistryChemical physicsMaterials sciencePhysical chemistryMoleculeOrganic chemistryAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsCrystallography and molecular interactionsAdvanced NMR Techniques and Applications