MECHANISM OF HYDROGEN PRODUCTION IN [Fe-Fe]- HYDROGENASE: A DENSITY FUNCTIONAL THEORY STUDY (POSTPRINT)
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Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory
The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...
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