scholarly journals Acoustic Properties of Metal-Organic Frameworks

Research ◽  
2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Zhi-Gang Li ◽  
Kai Li ◽  
Li-Yuan Dong ◽  
Tian-Meng Guo ◽  
Muhammad Azeem ◽  
...  
Keyword(s):  
Density Functional ◽  
Metal Organic Frameworks ◽  
Structural Diversity ◽  
Acoustic Properties ◽  
Exciting Field ◽  
Density Functional Perturbation Theory ◽  
Metal Organic ◽  
Acoustic Velocities ◽  
Significant Attention ◽  
Comprehensive Study

Metal-organic frameworks (MOFs) have attracted significant attention in the past two decades due to their diverse physical properties and associated functionalities. Although numerous advances have been made, the acoustic properties of MOFs have attracted very little attention. Here, we systematically investigate the acoustic velocities and impedances of 19 prototypical MOFs via first-principle calculations. Our results demonstrate that these MOFs exhibit a wider range of acoustic velocities, higher anisotropy, and lower acoustic impedances than their inorganic counterparts, which are ascribed to their structural diversity and anisotropy, as well as low densities. In addition, the piezoelectric properties, which are intimately related to the acoustic properties, were calculated for 3 MOFs via density functional perturbation theory, which reveals that MOFs can exhibit significant piezoelectricity due to the ionic contribution. Our work provides a comprehensive study of the fundamental acoustic properties of MOFs, which could stimulate further interest in this new exciting field.

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O2 Binding

2019 ◽  
Author(s):  
Andrew Rosen ◽  
M. Rasel Mian ◽  
Timur Islamoglu ◽  
Haoyuan Chen ◽  
Omar Farha ◽  
...  
Keyword(s):  
Density Functional ◽  
Metal Organic Frameworks ◽  
Redox Activity ◽  
Screening Methods ◽  
Bridging Ligands ◽  
Metal Centers ◽  
Computational Screening ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Metal−organic frameworks (MOFs) with coordinatively unsaturated metal sites are appealing as adsorbent materials due to their tunable functionality and ability to selectively bind small molecules. Through the use of computational screening methods based on periodic density functional theory, we investigate O<sub>2</sub> and N<sub>2</sub> adsorption at the coordinatively unsaturated metal sites of several MOF families. A variety of design handles are identified that can be used to modify the redox activity of the metal centers, including changing the functionalization of the linkers (replacing oxido donors with sulfido donors), anion exchange of bridging ligands (considering μ-Br<sup>-</sup>, μ-Cl<sup>-</sup>, μ-F<sup>-</sup>, μ-SH<sup>-</sup>, or μ-OH<sup>-</sup> groups), and altering the formal oxidation state of the metal. As a result, we show that it is possible to tune the O<sub>2</sub> affinity at the open metal sites of MOFs for applications involving the strong and/or selective binding of O<sub>2</sub>. In contrast with O<sub>2</sub> adsorption, N<sub>2</sub> adsorption at open metal sites is predicted to be relatively weak across the MOF dataset, with the exception of MOFs containing synthetically elusive V<sup>2+</sup> open metal sites. As one example from the screening study, we predict that exchanging the μ-Cl<sup>-</sup> ligands of M<sub>2</sub>Cl<sub>2</sub>(BBTA) (H<sub>2</sub>BBTA = 1<i>H</i>,5<i>H</i>-benzo(1,2-d:4,5-d′)bistriazole) with μ-OH<sup>-</sup> groups would significantly enhance the strength of O<sub>2</sub> adsorption at the open metal sites without a corresponding increase in the N<sub>2</sub> affinity. Experimental investigation of Co<sub>2</sub>Cl<sub>2</sub>(BBTA) and Co<sub>2</sub>(OH)<sub>2</sub>(BBTA) confirms that the former exhibits only weak physisorption, whereas the latter is capable of chemisorbing O<sub>2</sub> at room temperature. The chemisorption behavior is attributed to the greater electron-donating character of the μ-OH<sup>-</sup><sub> </sub>ligands and the presence of H-bonding interactions between the μ-OH<sup>-</sup> bridging ligands and the O<sub>2</sub> adsorbate.</p>

scholarly journals Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yamei Sun ◽  
Ziqian Xue ◽  
Qinglin Liu ◽  
Yaling Jia ◽  
Yinle Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Catalyst Design ◽  
Single Atom ◽  
Hydrogen Energy ◽  
Structure Of Metal ◽  
Metal Organic

AbstractDeveloping high-performance electrocatalysts toward hydrogen evolution reaction is important for clean and sustainable hydrogen energy, yet still challenging. Herein, we report a single-atom strategy to construct excellent metal-organic frameworks (MOFs) hydrogen evolution reaction electrocatalyst (NiRu0.13-BDC) by introducing atomically dispersed Ru. Significantly, the obtained NiRu0.13-BDC exhibits outstanding hydrogen evolution activity in all pH, especially with a low overpotential of 36 mV at a current density of 10 mA cm−2 in 1 M phosphate buffered saline solution, which is comparable to commercial Pt/C. X-ray absorption fine structures and the density functional theory calculations reveal that introducing Ru single-atom can modulate electronic structure of metal center in the MOF, leading to the optimization of binding strength for H2O and H*, and the enhancement of HER performance. This work establishes single-atom strategy as an efficient approach to modulate electronic structure of MOFs for catalyst design.

Tuning the electrochemical and catalytic ORR performance of C60 by its encapsulation in ZIF-8: a solid-state analogue of dilute fullerene solution

2021 ◽  
Vol 5 (20) ◽  
pp. 7654-7665
Author(s):  
Olivia Basu ◽  
Subhabrata Mukhopadhyay ◽  
Avik De ◽  
Anupam Das ◽  
Samar K. Das
Keyword(s):  
Solid State ◽  
Active Sites ◽  
Metal Organic Frameworks ◽  
Electrochemical Activity ◽  
High Density ◽  
Fullerene Solution ◽  
Metal Organic ◽  
Significant Attention

Hassle-free encapsulation of fullerene C60 in ZIF-8 has been performed to preserve the molecularity and solution-like properties of C60 in solid-state. The resulting composite shows efficient heterogeneous electrocatalytic oxygen reduction reaction.

Hierarchical confine of PtZn alloy nanoparticles and single-dispersed Zn atoms on COF@MOF-derived carbon towards efficient oxygen reduction reaction

2021 ◽  
Author(s):  
Yu Guo ◽  
Shuai Yang ◽  
Qing Xu ◽  
Ping Wu ◽  
Zheng Jiang ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Metal Organic Frameworks ◽  
Reduction Reaction ◽  
Alloy Nanoparticles ◽  
Covalent Organic Frameworks ◽  
Metal Organic ◽  
Significant Attention

Covalent organic frameworks (COFs) and metal-organic frameworks (MOFs) are getting significant attention for enormous application because of their designable and controllable skeletons and porosities. The integrated materials of MOFs and...

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

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