Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Bernales, Varinia; Ortuño, Manuel A.; Truhlar, Donald G.; Cramer, Christopher J.; Gagliardi, Laura

doi:10.1021/acscentsci.7b00500

Title: Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Journal Article · Thu Dec 21 00:00:00 EST 2017 · ACS Central Science

DOI:https://doi.org/10.1021/acscentsci.7b00500· OSTI ID:1414490

Bernales, Varinia ^[1];

^[1];

^[1]

Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States

Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs) has opened the door to an increasing number of possible catalytic applications. The great versatility of MOFs creates a large chemical space, whose thorough experimental examination becomes practically impossible. Therefore, computational modeling is a key tool to support, rationalize, and guide experimental efforts. In this outlook we survey the main methodologies employed to model MOFs for catalysis, and we review selected recent studies on the functionalization of their nodes. We pay special attention to catalytic applications involving natural gas conversion.

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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:: 1414490

Alternate ID(s):: OSTI ID: 1470248; OSTI ID: 1508322

Journal Information:: ACS Central Science, Journal Name: ACS Central Science Vol. 4 Journal Issue: 1; ISSN 2374-7943

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 133 works

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