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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 calcula tions 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 en ergetics 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 in creased 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.

Authors:
; ; ; ; ; ORCiD logo
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1340001
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. C; Journal Volume: 121; Journal Issue: 1
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Howe, Joshua D., Morelock, Cody R., Jiao, Yang, Chapman, Karena W., Walton, Krista S., and Sholl, David S. Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.6b11719.
Howe, Joshua D., Morelock, Cody R., Jiao, Yang, Chapman, Karena W., Walton, Krista S., & Sholl, David S. Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74. United States. doi:10.1021/acs.jpcc.6b11719.
Howe, Joshua D., Morelock, Cody R., Jiao, Yang, Chapman, Karena W., Walton, Krista S., and Sholl, David S. Mon . "Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74". United States. doi:10.1021/acs.jpcc.6b11719.
@article{osti_1340001,
title = {Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74},
author = {Howe, Joshua D. and Morelock, Cody R. and Jiao, Yang and Chapman, Karena W. and Walton, Krista S. and Sholl, David S.},
abstractNote = {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 calcula tions 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 en ergetics 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 in creased 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 = {10.1021/acs.jpcc.6b11719},
journal = {Journal of Physical Chemistry. C},
number = 1,
volume = 121,
place = {United States},
year = {Mon Jan 30 00:00:00 EST 2017},
month = {Mon Jan 30 00:00:00 EST 2017}
}