Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations
Trang Thuy Nguyen, Phong Le-Hoang, Nam Hoang Vu, Thong Nguyen‐Minh Le, Tân Lê Hoàng Đoàn, Jer‐Lai Kuo, Toan T. Nguyen, Thắng Bách Phan, D. Nguyen-Manh
Abstract
The microscopic mechanism of the H<sub>2</sub> adsorption of two Mg-MOF-74 isoreticular frameworks, one with a benzenedicarboxylate linker and the other with a dihydroxyfumarate linker, were studied on the basis of density functional theory (DFT) method.
Topics & Concepts
Metal-organic frameworkLinkerAdsorptionDensity functional theoryMechanism (biology)ChemistryMetalHydrogenChemical engineeringCombinatorial chemistryMaterials scienceComputational chemistryPhysical chemistryOrganic chemistryComputer scienceEpistemologyEngineeringPhilosophyOperating systemMetal-Organic Frameworks: Synthesis and ApplicationsMagnetism in coordination complexesInorganic Fluorides and Related Compounds