Heterometallic multinuclear nodes directing MOF electronic behavior.

Chemical Science
Otega A EjegbavwoNatalia B Shustova

Abstract

Metal node engineering in combination with modularity, topological diversity, and porosity of metal-organic frameworks (MOFs) could advance energy and optoelectronic sectors. In this study, we focus on MOFs with multinuclear heterometallic nodes for establishing metal-property trends, i.e., connecting atomic scale changes with macroscopic material properties by utilization of inductively coupled plasma mass spectrometry, conductivity measurements, X-ray photoelectron and diffuse reflectance spectroscopies, and density functional theory calculations. The results of Bader charge analysis and studies employing the Voronoi-Dirichlet partition of crystal structures are also presented. As an example of frameworks with different nodal arrangements, we have chosen MOFs with mononuclear, binuclear, and pentanuclear nodes, primarily consisting of first-row transition metals, that are incorporated in HHTP-, BTC-, and NIP-systems, respectively (HHTP3- = triphenylene-2,3,6,7,10,11-hexaone; BTC3- = 1,3,5-benzenetricarboxylate; and NIP2- = 5-nitroisophthalate). Through probing framework electronic profiles, we demonstrate structure-property relationships, and also highlight the necessity for both comprehensive analysis of trends in metal prop...Continue Reading

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Citations

Jun 25, 2021·Chemical Science·Corey R MartinNatalia B Shustova

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Methods Mentioned

BETA
X-ray

Software Mentioned

MATLAB
Vienna ab initio simulation package ( VASP )

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