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      Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

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          Abstract

          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.

          Abstract

          We discuss computational design of catalytic materials by taking advantage of the capability of metal−organic frameworks (MOFs) to combine the advantages of homogeneous and heterogeneous catalysts.

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          Most cited references201

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          Metal-organic framework materials as chemical sensors.

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            Hydrogen storage in metal-organic frameworks.

            New materials capable of storing hydrogen at high gravimetric and volumetric densities are required if hydrogen is to be widely employed as a clean alternative to hydrocarbon fuels in cars and other mobile applications. With exceptionally high surface areas and chemically-tunable structures, microporous metal-organic frameworks have recently emerged as some of the most promising candidate materials. In this critical review we provide an overview of the current status of hydrogen storage within such compounds. Particular emphasis is given to the relationships between structural features and the enthalpy of hydrogen adsorption, spectroscopic methods for probing framework-H(2) interactions, and strategies for improving storage capacity (188 references).
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              Luminescent metal-organic frameworks for chemical sensing and explosive detection.

              Metal-organic frameworks (MOFs) are a unique class of crystalline solids comprised of metal cations (or metal clusters) and organic ligands that have shown promise for a wide variety of applications. Over the past 15 years, research and development of these materials have become one of the most intensely and extensively pursued areas. A very interesting and well-investigated topic is their optical emission properties and related applications. Several reviews have provided a comprehensive overview covering many aspects of the subject up to 2011. This review intends to provide an update of work published since then and focuses on the photoluminescence (PL) properties of MOFs and their possible utility in chemical and biological sensing and detection. The spectrum of this review includes the origin of luminescence in MOFs, the advantages of luminescent MOF (LMOF) based sensors, general strategies in designing sensory materials, and examples of various applications in sensing and detection.
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                Author and article information

                Journal
                ACS Cent Sci
                ACS Cent Sci
                oc
                acscii
                ACS Central Science
                American Chemical Society
                2374-7943
                2374-7951
                21 December 2017
                24 January 2018
                : 4
                : 1
                : 5-19
                Affiliations
                [1]Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States
                Author notes
                Article
                10.1021/acscentsci.7b00500
                5785762
                29392172
                c250810d-586c-45de-809f-7fe395e4e68e
                Copyright © 2017 American Chemical Society

                This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

                History
                : 18 October 2017
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                Custom metadata
                oc7b00500
                oc-2017-005007

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