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DFT-based force field development for noble gas adsorption in metal organic frameworks
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Citations
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References
2015
Year
EngineeringComputational ChemistryChemistryElectronic StructureMetal Organic FrameworksXe AdsorptionMetal-organic PolyhedronMaterials ScienceInorganic ChemistryCovalent Bonded FrameworkChemisorptionPhysical ChemistryAdsorptionQuantum ChemistryMetal-organic FrameworksAb-initio MethodNoble Gas AdsorptionNatural SciencesSurface ScienceDft Functionals
Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.
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