Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol

Vitillo, Jenny G.; Bhan, Aditya; Cramer, Christopher J.; Lu, Connie C.; Gagliardi, Laura

doi:10.1021/acscatal.8b04813

Title: Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol

Journal Article · Thu Jan 10 00:00:00 EST 2019 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.8b04813· OSTI ID:1566569

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Univ. of Minnesota, Minneapolis, MN (United States). Minnesota Supercomputing Inst.
Univ. of Minnesota, Minneapolis, MN (United States)

Single non-heme Fe(II) ions present as structural moieties in several metal–organic frameworks (e.g., MIL-100, MIL-101, and MIL-808, where MIL indicates Materials of Institute Lavoisier) are identified by Kohn–Sham density functional calculations as promising catalysts for C–H bond activation, with energetic barriers as low as 40 kJ mol–1 for ethane and 60 kJ mol^–1 for methane following the oxidative activation of iron. The rate-determining step is the activation of N₂O and has a barrier of 140 kJ mol^–1. Through consideration of the full reaction profile leading to the corresponding alcohols, ethanol and methanol, we have identified key changes in the chemical composition of the node that would modulate catalytic activity. The thermal and chemical stabilities of these materials, together with the scalability of their syntheses, make them attractive catalysts for the selective low-temperature conversion of light alkanes to higher-value oxygenates.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC); Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012702

OSTI ID:: 1566569

Journal Information:: ACS Catalysis, Vol. 9, Issue 4; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol

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