Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks

Yang, Yuhan; Ibikunle, Ifayoyinsola A.; Sava Gallis, Dorina F.; Sholl, David S.

doi:10.1021/acsami.2c16726

Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks

Journal Article · Fri Nov 18 00:00:00 EST 2022 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.2c16726· OSTI ID:1905408

Yang, Yuhan ^[1]; Ibikunle, Ifayoyinsola A. ^[1]; ^[2]; ^[3]

Georgia Institute of Technology, Atlanta, GA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Georgia Institute of Technology, Atlanta, GA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Heterometallic metal–organic frameworks based on rare-earth metals (RE-MOFs) have potential in a number of applications where energy transfer between nearby metal atoms is required. This observation implies that it is important to understand the level of local mixing that is achieved between metals of different types during synthesis of RE-MOFs. Density functional theory calculations can give quantitative information on the relative energy of different configurations of RE-MOFs, but these calculations cannot be applied to the full range of medium- and long-range orderings that are possible in heterometallic materials. This limitation can be overcome using force field (FF)-based calculations if appropriate FFs are available. In this work, we show that an existing generic FF for MOFs, UFF4MOF, does not accurately predict energies of mixing in heterometallic Nd/Yb MOFs and introduce a modified FF to address this shortcoming. The resulting FF is used to explore metal orderings in large simulation volumes for a Nd/Yb MOF, illustrating the complexities that can arise in the structure of heterometallic RE-MOFs.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC05-00OR22725; NA0003525

OSTI ID:: 1905408

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 48 Vol. 14; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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