@article{fe122e11ccb149ff921c6f1a32c1ac07,
title = "Understanding structure, metal distribution, and water adsorption in mixed-metal MOF-74",
abstract = "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.",
author = "Howe, {Joshua D.} and Morelock, {Cody R.} and Yang Jiao and Chapman, {Karena W.} and Walton, {Krista S.} and Sholl, {David S.}",
note = "Funding Information: This work was supported as a part of the Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #DESC0012577. Use of the Advanced Photon Source (APS) at Argonne National Laboratory was supported by the United States Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors thank Olaf Borkiewicz at the APS for collection and integration of X-ray total scattering data. Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",
year = "2017",
month = jan,
day = "12",
doi = "10.1021/acs.jpcc.6b11719",
language = "English",
volume = "121",
pages = "627--635",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society (ACS)",
number = "1",
}