Ligand Insertion in MOF-74 as Effective Design for Oxidation of Ethane to Ethanol

Suh, Bong Lim; Kim, Jihan

doi:10.1021/acs.jpcc.8b07857

Title: Ligand Insertion in MOF-74 as Effective Design for Oxidation of Ethane to Ethanol

Journal Article · 23 September 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.8b07857 · OSTI ID:1543654

^[1]; Kim, Jihan ^[1]

Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of)

We report that efficient conversion of ethane into valuable materials is important with the availability of new natural gas resources. Recently, metal–organic frameworks (MOFs) with open iron sites (i.e., Fe_0.1Mg_1.9-MOF-74) have been shown to be promising material for catalyzing ethane to ethanol. In this computational study, various size-matching ligands are inserted into the Fe_0.1Mg_1.9-MOF-74 structure to further optimize this reaction. Our density functional theory calculations show that the presence of ligands enhances the binding affinity of the oxygen atoms of N2O to the iron atoms in the framework, thereby leading to an improvement in the oxidizing process. Furthermore, the reaction pathways for the new structures show reduced enthalpy barrier in the rate-determining step in the oxidation of ethane reaction cycle compared to the original Fe_0.1Mg_1.9-MOF-74. In conclusion, these findings provide ways in which the performance of the Fe_0.1Mg_1.9-MOF-74 can be optimized for next-generation catalysts.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543654

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 40 Vol. 122; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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