Tuning the hydrogen storage properties of MOF-650: A combined DFT and GCMC simulations study
Suye Yu, Guoliang Jing, Shina Li, Zhifang Li, Xin Ju
Topics & Concepts
Hydrogen storageAdsorptionMetal-organic frameworkMoleculeDensity functional theoryChemistryBenzeneHydrogen bondPhysical chemistryCrystallographyHydrogenBand gapComputational chemistryMaterials scienceOrganic chemistryOptoelectronicsMetal-Organic Frameworks: Synthesis and ApplicationsBoron and Carbon Nanomaterials ResearchHydrogen Storage and Materials