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Density-functional theory models of Fe(iv)O reactivity in metal-organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange.
Phys Chem Chem Phys
June 2020
Institut de Ciència de Materials de Barcelona (ICMAB), Spanish National Research Council (CSIC), Campus de la UAB, Bellaterra, 08193, Spain.
We study the reactivity of Fe(iv)O moieties supported by a metal-organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations. We compare results concerning the electronic properties and reactivity obtained using two hybrid (B3LYP and sc-BLYP) and two standard generalised gradient corrected (PBE and BLYP) semi-local density functional approximations. The semi-local functionals are unable to reproduce the expected reaction profiles and yield a qualitatively incorrect representation of the reactivity.
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