Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74
We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in...
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| Veröffentlicht in: | Journal of physical chemistry. C 2017-01, Vol.121 (1), p.627-635 |
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| container_title | Journal of physical chemistry. C |
| container_volume | 121 |
| creator | Howe, Joshua D Morelock, Cody R Jiao, Yang Chapman, Karena W Walton, Krista S Sholl, David S |
| description | We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg–Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H2O adsorption in Mg–Ni-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively. We conclude that the increased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure. |
| doi_str_mv | 10.1021/acs.jpcc.6b11719 |
| format | Article |
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Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME) ; Argonne National Lab. (ANL), Argonne, IL (United States)</creatorcontrib><description>We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg–Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H2O adsorption in Mg–Ni-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively. We conclude that the increased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.</description><identifier>ISSN: 1932-7447</identifier><identifier>EISSN: 1932-7455</identifier><identifier>DOI: 10.1021/acs.jpcc.6b11719</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY</subject><ispartof>Journal of physical chemistry. 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Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)</creatorcontrib><creatorcontrib>Argonne National Lab. (ANL), Argonne, IL (United States)</creatorcontrib><title>Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74</title><title>Journal of physical chemistry. C</title><addtitle>J. Phys. Chem. C</addtitle><description>We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg–Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H2O adsorption in Mg–Ni-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively. We conclude that the increased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.</description><subject>INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY</subject><issn>1932-7447</issn><issn>1932-7455</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kDFPwzAQRi0EEqWwM1rMTblL7Doeq0IBqVUHqDpGjuOAq-JUtiPBvychFRuTT7733ekeIbcIU4QU75UO0_1R6-msRBQoz8gIZZYmgnF-_lczcUmuQtgD8AwwG5Hd1lXGh6hcZd07fY2-1bH1ZkLXJqoDfbAhelu20TZuQjuK7lQ0ns6r0Phj_0uto2v7ZapkSKw3y27RNbmo1SGYm9M7Jtvl49viOVltnl4W81WiGPKY1FxByVBxQJYaTLkW3EiWi1LBrFaAmqsMpJZlybWalUJKLlHkkNc5ZwKzMbkb5jYh2iJoG43-0I1zRscCMwYAPQQDpH0Tgjd1cfT2U_nvAqHo7RWdvaK3V5zsdZHJEPntNK133RX_4z-JuHHQ</recordid><startdate>20170112</startdate><enddate>20170112</enddate><creator>Howe, Joshua D</creator><creator>Morelock, Cody R</creator><creator>Jiao, Yang</creator><creator>Chapman, Karena W</creator><creator>Walton, Krista S</creator><creator>Sholl, David S</creator><general>American Chemical Society</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0002-2771-9168</orcidid><orcidid>https://orcid.org/0000000227719168</orcidid></search><sort><creationdate>20170112</creationdate><title>Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74</title><author>Howe, Joshua D ; Morelock, Cody R ; Jiao, Yang ; Chapman, Karena W ; Walton, Krista S ; Sholl, David S</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a415t-f5a0b41a50142e125c75e9487ba06fa01c5a309c9bb5ca6b7995917808f854713</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Howe, Joshua D</creatorcontrib><creatorcontrib>Morelock, Cody R</creatorcontrib><creatorcontrib>Jiao, Yang</creatorcontrib><creatorcontrib>Chapman, Karena W</creatorcontrib><creatorcontrib>Walton, Krista S</creatorcontrib><creatorcontrib>Sholl, David S</creatorcontrib><creatorcontrib>Energy Frontier Research Centers (EFRC) (United States). 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To probe this effect, we study H2O adsorption in Mg–Ni-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively. We conclude that the increased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.</abstract><cop>United States</cop><pub>American Chemical Society</pub><doi>10.1021/acs.jpcc.6b11719</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0002-2771-9168</orcidid><orcidid>https://orcid.org/0000000227719168</orcidid><oa>free_for_read</oa></addata></record> |
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| source | American Chemical Society (ACS) Journals |
| subjects | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY |
| title | Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74 |
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