Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange-Reference-Cited by-同舟云学术

Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

Published:2020 Issue:22 Volume:22 Page:12821-12830
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Saiz Fernan¹²³⁴^ORCID,Bernasconi Leonardo⁵⁶⁷⁸^ORCID

Affiliation:

1. Institut de Ciència de Materials de Barcelona (ICMAB)

2. Spanish National Research Council (CSIC)

3. Campus de la UAB, Bellaterra

4. Spain

5. Center for Research Computing

6. University of Pittsburgh

7. Pittsburgh

8. USA

Abstract

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01285H

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