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

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.

doi:10.1021/jacs.7b01125

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

Journal Article · Sat Mar 18 00:00:00 EDT 2017 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.7b01125· OSTI ID:1352137

Dolgopolova, Ekaterina A. ^[1]; Brandt, Amy J. ^[1]; Ejegbavwo, Otega A. ^[1]; Duke, Audrey S. ^[1]; Maddumapatabandi, Thathsara D. ^[1]; Galhenage, Randima P. ^[1]; Larson, Bryon W. ^[2]; Reid, Obadiah G. ^[3]; Ammal, Salai C. ^[1]; ^[1]; Chandrashekhar, Mvs ^[1]; Stavila, Vitalie ^[4]; ^[1]; ^[1]

Univ. of South Carolina, Columbia, SC (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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, M_x-yM'_y-MOFs, M_xM'_y- MOFs, and M_x(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.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1352137

Report Number(s):: NREL/JA--5900-68210

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 14 Vol. 139; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Photochemistry and photophysics of MOFs: steps towards MOF-based sensing enhancements Dolgopolova, Ekaterina A.; Rice, Allison M.; Martin, Corey R. Chemical Society Reviews, Vol. 47, Issue 13 https://doi.org/10.1039/c7cs00861a	journal	January 2018
Multivariant synthesis, crystal structures and properties of four nickel coordination polymers based on flexible ligands Lu, Sheng-Quan; Fang, Kang; Liu, Yong-Yao CrystEngComm, Vol. 20, Issue 34 https://doi.org/10.1039/c8ce00837j	journal	January 2018
Area negative thermal expansion in a mixed metal mixed organic MOF: “elevator-platform” mechanism induced by O–H⋯O hydrogen bonding Shrivastava, Ashutosh; Negi, Lalita; Das, Dinabandhu CrystEngComm, Vol. 20, Issue 33 https://doi.org/10.1039/c8ce00939b	journal	January 2018
Mixed-metal metal–organic frameworks Abednatanzi, Sara; Gohari Derakhshandeh, Parviz; Depauw, Hannes Chemical Society Reviews, Vol. 48, Issue 9 https://doi.org/10.1039/c8cs00337h	journal	January 2019
Co/Cu-MFF derived mesoporous ternary metal oxide microcubes for enhancing the catalytic activity of the CO oxidation reaction Song, Huijun; Zhang, Li; Xu, Guancheng RSC Advances, Vol. 8, Issue 44 https://doi.org/10.1039/c8ra04081h	journal	January 2018
Synthesis of 2D and 3D MOFs with tuneable Lewis acidity from preformed 1D hybrid sub-domains Moreno, José María; Velty, Alexandra; Díaz, Urbano Chemical Science, Vol. 10, Issue 7 https://doi.org/10.1039/c8sc04372h	journal	January 2019
From rational design of a new bimetallic MOF family with tunable linkers to OER catalysts Zhang, Xuan; Luo, Jiangshui; Wan, Kai Journal of Materials Chemistry A, Vol. 7, Issue 4 https://doi.org/10.1039/c8ta08508k	journal	January 2019
Recent progress in metal–organic polymers as promising electrodes for lithium/sodium rechargeable batteries Wu, Zhenzhen; Xie, Jian; Xu, Zhichuan J. Journal of Materials Chemistry A, Vol. 7, Issue 9 https://doi.org/10.1039/c8ta11994e	journal	January 2019
Regulating the size and spatial distribution of Pd nanoparticles supported by the defect engineered metal–organic framework HKUST-1 and applied in the aerobic oxidation of cinnamyl alcohol Guo, Penghu; Fu, Qi; Yildiz, Ceylan Catalysis Science & Technology, Vol. 9, Issue 14 https://doi.org/10.1039/c9cy00560a	journal	January 2019
Metal–organic framework derived 3D graphene decorated NaTi ₂ (PO ₄ ) ₃ for fast Na-ion storage Wang, Lei; Huang, Zhennan; Wang, Bo Nanoscale, Vol. 11, Issue 15 https://doi.org/10.1039/c9nr00610a	journal	January 2019
Heterometallic multinuclear nodes directing MOF electronic behavior Ejegbavwo, Otega A.; Berseneva, Anna A.; Martin, Corey R. Chemical Science, Vol. 11, Issue 28 https://doi.org/10.1039/d0sc03053h	journal	January 2020
Quantitative analysis of time-resolved microwave conductivity data Reid, Obadiah G.; Moore, David T.; Li, Zhen Journal of Physics D: Applied Physics, Vol. 50, Issue 49 https://doi.org/10.1088/1361-6463/aa9559	journal	November 2017
Multifunctional Aromatic Carboxylic Acids as Versatile Building Blocks for Hydrothermal Design of Coordination Polymers Gu, Jinzhong; Wen, Min; Liang, Xiaoxiao Crystals, Vol. 8, Issue 2 https://doi.org/10.3390/cryst8020083	journal	February 2018
Modified Porous SiO2-Supported Cu3(BTC)2 Membrane with High Performance of Gas Separation Lu, Chunjing; Wang, Gang; Wang, Keliang Materials, Vol. 11, Issue 7 https://doi.org/10.3390/ma11071207	journal	July 2018

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