scholarly journals Phosphinate MOF formed from tetratopic ligands as proton conductive materials

2021 ◽  
Author(s):  
Matouš Kloda ◽  
Tomáš Plecháček ◽  
Soňa Ondrušová ◽  
Petr Brázda ◽  
Petr Chalupský ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Proton Transfer ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Adsorbed Water ◽  
Proton Conductors ◽  
Water Molecules ◽  
Conductive Materials ◽  
Grotthuss Mechanism ◽  
Metal Organic

Metal organic frameworks (MOFs) are attracting attention as potential proton conductors. There are two main advantages of MOFs in this application: the possibility of rational design and tuning of the properties, and clear conduction pathways given by their crystalline structure. We hereby present two new MOF structures, ICR-10 and ICR-11, based on tetratopic phosphinate ligands. The structures of both MOFs were determined by 3D electron diffraction. They both crystallize in the P-3 space group and contain arrays of parallel linear pores lined with hydrophilic non-coordinated phosphinate groups. This, together with the adsorbed water molecules, facilitates proton transfer via the Grotthuss mechanism, leading to the proton conductivity up to 4.26∙10-4 S cm-1 for ICR-11.

scholarly journals Proton transfer in hydrogen-bonded degenerate systems of water and ammonia in metal–organic frameworks

2019 ◽  
Vol 10 (1) ◽  
pp. 16-33 ◽  
Author(s):  
Dae-Woon Lim ◽  
Masaaki Sadakiyo ◽  
Hiroshi Kitagawa
Keyword(s):  
Proton Transfer ◽  
Metal Organic Frameworks ◽  
Proton Conductors ◽  
Degenerate System ◽  
New Class ◽  
System P ◽  
Metal Organic ◽  
Crystalline Metal ◽  
Hydrogen Bonded

Porous crystalline metal–organic frameworks (MOFs) are emerging as a new class of proton conductors through the hydrogen-bonded degenerate system.

scholarly journals Synthesis, structure and water sorption in Zr metal-organic frameworks

2014 ◽  
Vol 70 (a1) ◽  
pp. C1240-C1240
Author(s):  
Felipe Gándara ◽  
Hiroyasu Furukawa ◽  
Zhang Yue-Biao ◽  
Juncong Jiang ◽  
Wendy Queen ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorbed Water ◽  
Neutron Diffraction Study ◽  
Water Molecules ◽  
Remote Areas ◽  
Adsorption Sites ◽  
Thermal Batteries ◽  
Secondary Building Units ◽  
Metal Organic

Metal-organic frameworks (MOFs) based on zirconium secondary building units (SBUs) have proven to have great thermal and chemical stability,[1,2] which make them ideal for their use in different applications. We have prepared a series of six new MOFs made from the Zr6O4(OH)4(-CO2)nsecondary building units (n = 6, 8, 10, or 12) and variously shaped carboxyl organic linkers to make extended porous frameworks, with the aim of studying their performance as water adsorbents. Thus, we have evaluated the water adsorption properties of these new MOFs and other reported porous materials to identify the compounds with the most promising materials for use in applications such as thermal batteries or delivery of drinking water in remote areas. An X-ray single-crystal and a powder neutron diffraction study reveal the position of the water adsorption sites in one of the best performing materials, and highlight the importance of the intermolecular interactions between adsorbed water molecules within the pores.

Rational design of metal-organic frameworks to deliver methotrexate for targeted rheumatoid arthritis therapy

2021 ◽  
Vol 330 ◽  
pp. 119-131
Author(s):  
Lina Guo ◽  
Yang Chen ◽  
Ting Wang ◽  
Yu Yuan ◽  
Yihua Yang ◽  
...  
Keyword(s):  
Rheumatoid Arthritis ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Metal Organic

Electrochemical oxidation of 5-hydroxymethylfurfural on ternary metal-organic frameworks nanoarrays: enhancement from electronic structure modulation

2021 ◽  
Author(s):  
Xiaojue Bai ◽  
Wenxiu He ◽  
Xingyu Lu ◽  
Yu Fu ◽  
Wei Qi
Keyword(s):  
Electronic Structure ◽  
Carboxylic Acid ◽  
Electrochemical Oxidation ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Highly Active ◽  
Ternary Metal ◽  
Metal Organic ◽  
Structure Modulation

The rational design and exploitation of highly active and stable catalysts for the electrochemical oxidation of biomass-derived 5-hydroxymethylfurfural (HMF) to valuable chemical 2,5-furandi-carboxylic acid (FDCA), is of great significance. Herein,...

scholarly journals Rational Design of Pore Size and Functionality in a Series of Isoreticular Zwitterionic Metal–Organic Frameworks

2018 ◽  
Vol 30 (22) ◽  
pp. 8332-8342 ◽  
Author(s):  
Darpandeep Aulakh ◽  
Timur Islamoglu ◽  
Veronica F. Bagundes ◽  
Juby R. Varghese ◽  
Kyle Duell ◽  
...  
Keyword(s):  
Pore Size ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Metal Organic

scholarly journals Proton Transfer in Bulk Water using the Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

2020 ◽  
Author(s):  
Hiroshi C. Watanabe ◽  
Masayuki Yamada ◽  
Yohichi Suzuki
Keyword(s):  
Proton Transfer ◽  
Control Algorithm ◽  
Adaptive Methods ◽  
Bulk Water ◽  
Water Molecules ◽  
Adaptive Treatment ◽  
Grotthuss Mechanism ◽  
Hydronium Ions ◽  
Method Integration ◽  
Large Systems

<div><div>The quantum mechanical/molecular mechanical (QM/MM) method is a hybrid molecular simulation technique that increases the accessibility of local electronic structures of large systems.</div><div> The technique combines the benefit of accuracy found in the QM method and that of cost efficiency found in the MM method.</div><div> However, it is difficult to directly apply the QM/MM method to the dynamics of solution systems, particularly for proton transfer. </div><div> As explained in the Grotthuss mechanism, proton transfer is a structural interconversion between hydronium ions and solvent water molecules. </div><div> Hence, when the QM/MM method is applied, an adaptive treatment, namely on-the-fly revisions on molecular definitions, is required for both the solute and solvent. </div><div> Although several solvent-adaptive methods have been proposed, a full adaptive framework, which is an approach that also considers adaptation for solutes, remains untapped. In this paper, we propose a new numerical expression for the coordinates of the excess proton and its control algorithm.</div><div> Furthermore, we confirm that this method can stably and accurately simulate proton transfer dynamics in bulk water.</div></div>

scholarly journals Remarkable Pressure Responses of Metal–Organic Frameworks: Proton Transfer and Linker Coiling in Zinc Alkyl Gates

2014 ◽  
Vol 136 (32) ◽  
pp. 11540-11545 ◽  
Author(s):  
Aurélie U. Ortiz ◽  
Anne Boutin ◽  
Kevin J. Gagnon ◽  
Abraham Clearfield ◽  
François-Xavier Coudert
Keyword(s):  
Proton Transfer ◽  
Metal Organic Frameworks ◽  
Metal Organic
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