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Title: Electronic properties of bimetallic metal–organic frameworks (MOFs): Tailoring the density of electronic states through MOF modularity

Abstract

The development of porous well-defined hybrid materials (e.g., metal-organic frameworks or MOFs) will add a new dimension to a wide number of applications ranging from supercapacitors and electrodes to 'smart' membranes and thermoelectrics. From this perspective, the understanding and tailoring of the electronic properties of MOFs are key fundamental challenges that could unlock the full potential of these materials. In this work, we focused on the fundamental insights responsible for the electronic properties of three distinct classes of bimetallic systems, Mx-yM'y-MOFs, MxM'y- MOFs, and Mx(ligand-M'y)-MOFs, in which the second metal (M') incorporation occurs through (i) metal (M) replacement in the framework nodes (type I), (ii) metal node extension (type II), and (iii) metal coordination to the organic ligand (type III), respectively. We employed microwave conductivity, X-ray photoelectron spectroscopy, diffuse reflectance spectroscopy, powder X-ray diffraction, inductively coupled plasma atomic emission spectroscopy, pressed-pellet conductivity, and theoretical modeling to shed light on the key factors responsible for the tunability of MOF electronic structures. Experimental prescreening of MOFs was performed based on changes in the density of electronic states near the Fermi edge, which was used as a starting point for further selection of suitable MOFs. As a result, we demonstrated that the tailoringmore » of MOF electronic properties could be performed as a function of metal node engineering, framework topology, and/or the presence of unsaturated metal sites while preserving framework porosity and structural integrity. Finally, these studies unveil the possible pathways for transforming the electronic properties of MOFs from insulating to semiconducting, as well as provide a blueprint for the development of hybrid porous materials with desirable electronic structures.« less

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3];  [1]; ORCiD logo [1];  [1];  [4]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of South Carolina, Columbia, SC (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)
  4. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1352137
Report Number(s):
NREL/JA-5900-68210
Journal ID: ISSN 0002-7863
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 139; Journal Issue: 14; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; bimetallic systems; MOF electronic structures; electronic states

Citation Formats

Dolgopolova, Ekaterina A., Brandt, Amy J., Ejegbavwo, Otega A., Duke, Audrey S., Maddumapatabandi, Thathsara D., Galhenage, Randima P., Larson, Bryon W., Reid, Obadiah G., Ammal, Salai C., Heyden, Andreas, Chandrashekhar, Mvs, Stavila, Vitalie, Chen, Donna A., and Shustova, Natalia B. Electronic properties of bimetallic metal–organic frameworks (MOFs): Tailoring the density of electronic states through MOF modularity. United States: N. p., 2017. Web. doi:10.1021/jacs.7b01125.
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Dolgopolova, Ekaterina A., Brandt, Amy J., Ejegbavwo, Otega A., Duke, Audrey S., Maddumapatabandi, Thathsara D., Galhenage, Randima P., Larson, Bryon W., Reid, Obadiah G., Ammal, Salai C., Heyden, Andreas, Chandrashekhar, Mvs, Stavila, Vitalie, Chen, Donna A., & Shustova, Natalia B. Electronic properties of bimetallic metal–organic frameworks (MOFs): Tailoring the density of electronic states through MOF modularity. United States. https://doi.org/10.1021/jacs.7b01125
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Dolgopolova, Ekaterina A., Brandt, Amy J., Ejegbavwo, Otega A., Duke, Audrey S., Maddumapatabandi, Thathsara D., Galhenage, Randima P., Larson, Bryon W., Reid, Obadiah G., Ammal, Salai C., Heyden, Andreas, Chandrashekhar, Mvs, Stavila, Vitalie, Chen, Donna A., and Shustova, Natalia B. Sat . "Electronic properties of bimetallic metal–organic frameworks (MOFs): Tailoring the density of electronic states through MOF modularity". United States. https://doi.org/10.1021/jacs.7b01125. https://www.osti.gov/servlets/purl/1352137.
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@article{osti_1352137,
title = {Electronic properties of bimetallic metal–organic frameworks (MOFs): Tailoring the density of electronic states through MOF modularity},
author = {Dolgopolova, Ekaterina A. and Brandt, Amy J. and Ejegbavwo, Otega A. and Duke, Audrey S. and Maddumapatabandi, Thathsara D. and Galhenage, Randima P. and Larson, Bryon W. and Reid, Obadiah G. and Ammal, Salai C. and Heyden, Andreas and Chandrashekhar, Mvs and Stavila, Vitalie and Chen, Donna A. and Shustova, Natalia B.},
abstractNote = {The development of porous well-defined hybrid materials (e.g., metal-organic frameworks or MOFs) will add a new dimension to a wide number of applications ranging from supercapacitors and electrodes to 'smart' membranes and thermoelectrics. From this perspective, the understanding and tailoring of the electronic properties of MOFs are key fundamental challenges that could unlock the full potential of these materials. In this work, we focused on the fundamental insights responsible for the electronic properties of three distinct classes of bimetallic systems, Mx-yM'y-MOFs, MxM'y- MOFs, and Mx(ligand-M'y)-MOFs, in which the second metal (M') incorporation occurs through (i) metal (M) replacement in the framework nodes (type I), (ii) metal node extension (type II), and (iii) metal coordination to the organic ligand (type III), respectively. We employed microwave conductivity, X-ray photoelectron spectroscopy, diffuse reflectance spectroscopy, powder X-ray diffraction, inductively coupled plasma atomic emission spectroscopy, pressed-pellet conductivity, and theoretical modeling to shed light on the key factors responsible for the tunability of MOF electronic structures. Experimental prescreening of MOFs was performed based on changes in the density of electronic states near the Fermi edge, which was used as a starting point for further selection of suitable MOFs. As a result, we demonstrated that the tailoring of MOF electronic properties could be performed as a function of metal node engineering, framework topology, and/or the presence of unsaturated metal sites while preserving framework porosity and structural integrity. Finally, these studies unveil the possible pathways for transforming the electronic properties of MOFs from insulating to semiconducting, as well as provide a blueprint for the development of hybrid porous materials with desirable electronic structures.},
doi = {10.1021/jacs.7b01125},
journal = {Journal of the American Chemical Society},
number = 14,
volume = 139,
place = {United States},
year = {Sat Mar 18 00:00:00 EDT 2017},
month = {Sat Mar 18 00:00:00 EDT 2017}
}
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    • DOI: 10.1002/aenm.201801564

    Metal–organic framework derived 3D graphene decorated NaTi 2 (PO 4 ) 3 for fast Na-ion storage
    journal, January 2019

    • Wang, Lei; Huang, Zhennan; Wang, Bo
    • Nanoscale, Vol. 11, Issue 15
    • DOI: 10.1039/c9nr00610a

    Co/Cu-MFF derived mesoporous ternary metal oxide microcubes for enhancing the catalytic activity of the CO oxidation reaction
    journal, January 2018

    • Song, Huijun; Zhang, Li; Xu, Guancheng
    • RSC Advances, Vol. 8, Issue 44
    • DOI: 10.1039/c8ra04081h

    Quantitative analysis of time-resolved microwave conductivity data
    journal, November 2017

    • Reid, Obadiah G.; Moore, David T.; Li, Zhen
    • Journal of Physics D: Applied Physics, Vol. 50, Issue 49
    • DOI: 10.1088/1361-6463/aa9559

    Recent progress in metal–organic polymers as promising electrodes for lithium/sodium rechargeable batteries
    journal, January 2019

    • Wu, Zhenzhen; Xie, Jian; Xu, Zhichuan J.
    • Journal of Materials Chemistry A, Vol. 7, Issue 9
    • DOI: 10.1039/c8ta11994e

    Three Novel Zn-Based Coordination Polymers: Synthesis, Structure, and Effective Detection of Al3+ and S2− Ions
    journal, January 2020

    From rational design of a new bimetallic MOF family with tunable linkers to OER catalysts
    journal, January 2019

    • Zhang, Xuan; Luo, Jiangshui; Wan, Kai
    • Journal of Materials Chemistry A, Vol. 7, Issue 4
    • DOI: 10.1039/c8ta08508k

    Stack the Bowls: Tailoring the Electronic Structure of Corannulene-Integrated Crystalline Materials
    journal, July 2018

    • Rice, Allison M.; Dolgopolova, Ekaterina A.; Yarbrough, Brandon J.
    • Angewandte Chemie International Edition, Vol. 57, Issue 35
    • DOI: 10.1002/anie.201806202

    Emerging crystalline porous materials as a multifunctional platform for electrochemical energy storage
    journal, January 2017

    • Zhou, Junwen; Wang, Bo
    • Chemical Society Reviews, Vol. 46, Issue 22
    • DOI: 10.1039/c7cs00283a

    Magnesium doped Gallium Phosphonates Ga 1- x Mg x [H 3+ x (O 3 PCH 2 ) 3 N] ( x = 0, 0.20) and the Influence on Proton Conductivity : Magnesium doped Gallium Phosphonates Ga
    journal, December 2017

    • Homburg, Thomas; Tschense, Carsten B. L.; Wolkersdoerfer, Konrad
    • Zeitschrift für anorganische und allgemeine Chemie, Vol. 644, Issue 2
    • DOI: 10.1002/zaac.201700371

    Integration of a (–Cu–S–)n plane in a metal–organic framework affords high electrical conductivity
    journal, April 2019

    Missing-linker metal-organic frameworks for oxygen evolution reaction
    journal, November 2019

    Photochemistry and photophysics of MOFs: steps towards MOF-based sensing enhancements
    journal, January 2018

    • Dolgopolova, Ekaterina A.; Rice, Allison M.; Martin, Corey R.
    • Chemical Society Reviews, Vol. 47, Issue 13
    • DOI: 10.1039/c7cs00861a

    Modified Porous SiO2-Supported Cu3(BTC)2 Membrane with High Performance of Gas Separation
    journal, July 2018

    • Lu, Chunjing; Wang, Gang; Wang, Keliang
    • Materials, Vol. 11, Issue 7
    • DOI: 10.3390/ma11071207

    Heterometallic multinuclear nodes directing MOF electronic behavior
    journal, January 2020

    • Ejegbavwo, Otega A.; Berseneva, Anna A.; Martin, Corey R.
    • Chemical Science, Vol. 11, Issue 28
    • DOI: 10.1039/d0sc03053h

    Advances in n‐Type Organic Thermoelectric Materials and Devices
    journal, February 2019

    • Sun, Yimeng; Di, Chong‐An; Xu, Wei
    • Advanced Electronic Materials, Vol. 5, Issue 11
    • DOI: 10.1002/aelm.201800825

    Improvement of capacitance activity for Cu‐doped Ni‐based metal–organic frameworks by adding potassium hexacyanoferrate into KOH electrolyte
    journal, August 2019

    • Chen, Xiaoye; Wu, Xuemin; Guo, Hongxu
    • Applied Organometallic Chemistry, Vol. 33, Issue 11
    • DOI: 10.1002/aoc.5193

    Synthesis of 2D and 3D MOFs with tuneable Lewis acidity from preformed 1D hybrid sub-domains
    journal, January 2019

    • Moreno, José María; Velty, Alexandra; Díaz, Urbano
    • Chemical Science, Vol. 10, Issue 7
    • DOI: 10.1039/c8sc04372h

    Origin of the Chemiresistive Response of Ultrathin Films of Conductive Metal–Organic Frameworks
    journal, October 2018

    • Rubio‐Giménez, Víctor; Almora‐Barrios, Neyvis; Escorcia‐Ariza, Garin
    • Angewandte Chemie, Vol. 130, Issue 46
    • DOI: 10.1002/ange.201808242

    Multivariant synthesis, crystal structures and properties of four nickel coordination polymers based on flexible ligands
    journal, January 2018

    • Lu, Sheng-Quan; Fang, Kang; Liu, Yong-Yao
    • CrystEngComm, Vol. 20, Issue 34
    • DOI: 10.1039/c8ce00837j

    Multifunctional Aromatic Carboxylic Acids as Versatile Building Blocks for Hydrothermal Design of Coordination Polymers
    journal, February 2018

    Stack the Bowls: Tailoring the Electronic Structure of Corannulene-Integrated Crystalline Materials
    journal, July 2018

    • Rice, Allison M.; Dolgopolova, Ekaterina A.; Yarbrough, Brandon J.
    • Angewandte Chemie, Vol. 130, Issue 35
    • DOI: 10.1002/ange.201806202

    Giant Enhancement of Carrier Mobility in Bimetallic Coordination Polymers
    journal, August 2017

    Missing-linker metal-organic frameworks for oxygen evolution reaction
    journal, November 2019

    Three Novel Zn-Based Coordination Polymers: Synthesis, Structure, and Effective Detection of Al3+ and S2− Ions
    journal, January 2020

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