Open AccessUnderstanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74
Author(s) -
Joshua D. Howe,
Cody R. Morelock,
Yang Jiao,
Karena W. Chapman,
Krista S. Walton,
David S. Sholl
Publication year - 2016
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.6b11719
Subject(s) - adsorption , metal , mixing (physics) , metal organic framework , materials science , structural stability , work (physics) , chemistry , chemical physics , crystallography , chemical engineering , inorganic chemistry , thermodynamics , metallurgy , physics , structural engineering , quantum mechanics , engineering
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.
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