Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Scholarly Works

• Wang, Y.; Cao, S.; Zhao, J.; Zhang, X.; Du, X.; Li, J.; Wu, F. Conductive vanadium-based metal-organic framework nanosheets membranes as polysulfide inhibitors for lithium-sulfur batteries. Journal of Alloys and Compounds 2023, 960, 170922. doi:10.1016/j.jallcom.2023.170922
• Rogge, S. M. J. Computational Modelling of MOF Mechanics: From Elastic Behaviour to Phase Transformations. Mechanical Behaviour of Metal – Organic Framework Materials; The Royal Society of Chemistry, 2023; pp 113–204. doi:10.1039/9781839166594-00113
• Quainoo, T.; Lavan, S. N.; Liu, Z.-F. Van der Waals density functional study of hydrocarbon adsorption and separation in metal–organic frameworks without open metal sites. Journal of Materials Research 2021, 1–12.
• Quainoo, T.; Lavan, S. N.; Liu, Z.-F. Van der Waals density functional study of hydrocarbon adsorption and separation in metal–organic frameworks without open metal sites. Journal of Materials Research 2021, 37, 334–345. doi:10.1557/s43578-021-00356-6
• Maes, K.; Martin, L. I. D. J.; Khelifi, S.; Hoffman, A. E. J.; Leus, K.; Van Der Voort, P.; Goovaerts, E.; Smet, P.; Van Speybroeck, V.; Callens, F.; Vrielinck, H. Identification of vanadium dopant sites in the metal-organic framework DUT-5(Al). Physical chemistry chemical physics : PCCP 2021, 23, 7088–7100. doi:10.1039/d1cp00695a
• Hosseini, M. R.; Vanpoucke, D. E. P.; Giannozzi, P.; Berahman, M.; Hadipour, N. L. Investigation of structural, electronic and magnetic properties of breathing metal─organic framework MIL-47(Mn): a first principles approach. RSC advances 2020, 10, 4786–4794. doi:10.1039/c9ra09196c
• Wieme, J.; Rogge, S.; Yot, P. G.; Vanduyfhuys, L.; Lee, S.-K.; Chang, J.-S.; Waroquier, M.; Maurin, G.; Van Speybroeck, V. Pillared-layered metal–organic frameworks for mechanical energy storage applications. Journal of Materials Chemistry A 2019, 7, 22663–22674. doi:10.1039/c9ta01586h
• Vanpoucke, D. E. P.; Nicley, S. S.; Raymakers, J.; Maes, W.; Haenen, K. Can europium atoms form luminescent centres in diamond: A combined theoretical-experimental study. Diamond and Related Materials 2019, 94, 233–241. doi:10.1016/j.diamond.2019.02.024
• Rodrigues, A. D.; Fahsi, K.; Dumail, X.; Masquelez, N.; van der Lee, A.; Mallet-Ladeira, S.; Sibille, R.; Filhol, J.-S.; Dutremez, S. G. Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene-Based Mixed-Linker MOF: Revealing the Existence of Two Low-Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions. Chemistry (Weinheim an der Bergstrasse, Germany) 2018, 24, 1586–1605. doi:10.1002/chem.201703711
• Tsipis, A. C. DFT challenge of intermetallic interactions: From metallophilicity and metallaromaticity to sextuple bonding. Coordination Chemistry Reviews 2017, 345, 229–262. doi:10.1016/j.ccr.2016.08.005
• Vanpoucke, D. E. P. Linker Functionalization in MIL-47(V)-R Metal–Organic Frameworks: Understanding the Electronic Structure. The Journal of Physical Chemistry C 2017, 121, 8014–8022. doi:10.1021/acs.jpcc.7b01491
• Rehder, D. Implications of vanadium in technical applications and pharmaceutical issues. Inorganica Chimica Acta 2017, 455, 378–389. doi:10.1016/j.ica.2016.06.021
• Rounaghi, S. A.; Eshghi, H.; Scudino, S.; Vyalikh, A.; Vanpoucke, D. E. P.; Gruner, W.; Oswald, S.; Rashid, A. K.; Khoshkhoo, M. S.; Scheler, U.; Eckert, J. Mechanochemical route to the synthesis of nanostructured Aluminium nitride. Scientific reports 2016, 6, 33375. doi:10.1038/srep33375
• Wieme, J.; Vanduyfhuys, L.; Rogge, S.; Waroquier, M.; Van Speybroeck, V. Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations. The journal of physical chemistry. C, Nanomaterials and interfaces 2016, 120, 14934–14947. doi:10.1021/acs.jpcc.6b04422
• Vanpoucke, D. E. P. Developments in Strategic Ceramic Materials; Wiley, 2015; pp 323–334. doi:10.1002/9781119211747.ch26
• Gu, Z.-G.; Heinke, L.; Wöll, C.; Neumann, T.; Wenzel, W.; Li, Q.; Fink, K.; Gordan, O. D.; Zahn, D. R. T. Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type. Applied Physics Letters 2015, 107, 183301. doi:10.1063/1.4934737
• Vanpoucke, D. E. P.; Lejaeghere, K.; Van Speybroeck, V.; Waroquier, M.; Ghysels, A. Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework. The Journal of Physical Chemistry C 2015, 119, 23752–23766. doi:10.1021/acs.jpcc.5b06809
• Bueken, B.; Vermoortele, F.; Vanpoucke, D. E. P.; Reinsch, H.; Tsou, C.-C.; Valvekens, P.; De Baerdemaeker, T.; Ameloot, R.; Kirschhock, C. E. A.; Van Speybroeck, V.; Mayer, J. M.; De Vos, D. A Flexible Photoactive Titanium Metal–Organic Framework Based on a [TiIV3(μ3-O)(O)2(COO)6] Cluster. Angewandte Chemie (International ed. in English) 2015, 54, 13912–13917. doi:10.1002/anie.201505512
• Bueken, B.; Vermoortele, F.; Vanpoucke, D. E. P.; Reinsch, H.; Tsou, C.; Valvekens, P.; De Baerdemaeker, T.; Ameloot, R.; Kirschhock, C. E. A.; Van Speybroeck, V.; Mayer, J. M.; De Vos, D. A Flexible Photoactive Titanium Metal–Organic Framework Based on a [TiIV3(μ3‐O)(O)2(COO)6] Cluster. Angewandte Chemie 2015, 127, 14118–14123. doi:10.1002/ange.201505512
• Ling, S.; Slater, B. Unusually Large Band Gap Changes in Breathing Metal-Organic Framework Materials. The Journal of Physical Chemistry C 2015, 119, 16667–16677. doi:10.1021/acs.jpcc.5b04050

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