Unveiling the catalytic potential of the Fe(iv)oxo species for the oxidation of hydrocarbons in the solid state-Reference-Cited by-同舟云学术

Unveiling the catalytic potential of the Fe(iv)oxo species for the oxidation of hydrocarbons in the solid state

Published:2021 Issue:13 Volume:11 Page:4560-4569
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Saiz Fernan¹²³^ORCID,Bernasconi Leonardo⁴⁵⁶⁷^ORCID

Affiliation:

1. King Abdullah University of Science and Technology (KAUST)

2. Thuwal 23955-6900

3. Saudi Arabia

4. Center for Research Computing

5. University of Pittsburgh

6. Pittsburgh

7. USA

Abstract

We have investigated the three steps in the conversion of methane into methanol by Fe(iv)Ooxo species supported in MOF-74. We use ab initio MD and static approximations to predict the reaction barriers using enthalpy ΔH and free energy ΔG.

Funder

Center for Research Computing, University of Pittsburgh

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CY/D1CY00551K

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