Water Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal–Organic Frameworks

Shi, Yan; Momeni, Mohammad R.; Chen, Yen-Jui; Limbu, Dil Kumar; Zhang, Zeyu; Shakib, Farnaz A.

doi:10.1021/acs.chemmater.2c00989

Cited by 7 publications

(5 citation statements)

References 85 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although some mechanism studies behind the different arrangements of the stacking modes in 2D MOFs have been reported, 37,38 the stacking mode characterization still solely relies on empirical results and measurements from experiments and cannot be reliably predicted prior to experimental synthesis.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Although some mechanism studies behind the different arrangements of the stacking modes in 2D MOFs have been reported, , the stacking mode characterization still solely relies on empirical results and measurements from experiments and cannot be reliably predicted prior to experimental synthesis. Even though state-of-the-art analytical techniques such as powder X-ray diffraction (PXRD), single-crystal X-ray diffraction, extended X-ray absorption fine structure (EXAFS), high-resolution transmission electron microscopy, and K-edge X-ray absorption near edge structure can be used to characterize the stacking modes accurately, they are available only after the materials synthesis. ,− For this reason, the development of a reliable way to predict stacking mode is imperative to “screen” for materials with user-desired stacking modes in the 2D MOFs prior to the synthesis.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal–Organic Frameworks: An Exploration of Chemical and Electrical Property Changes

Jeon,

Kim,

Lee

et al. 2023

ACS Sens.

View full text Add to dashboard Cite

Conductive two-dimensional metal−organic frameworks (2D MOFs) have attracted interest as they induce strong charge delocalization and improve charge carrier mobility and concentration. However, characterizing their stacking mode depends on expensive and time-consuming experimental measurements. Here, we construct a potential energy surface (PES) map database for 36 2D MOFs using density functional theory (DFT) for the experimentally synthesized and non-synthesized 2D MOFs to predict their stacking mode. The DFT PES results successfully predict the experimentally synthesized stacking mode with an accuracy of 92.9% and explain the coexistence mechanism of dual stacking modes in a single compound. Furthermore, we analyze the chemical (i.e., host−guest interaction) and electrical (i.e., electronic structure) property changes affected by stacking mode. The DFT results show that the host−guest interaction can be enhanced by the transition from AA to AB stacking, taking H 2 S gas as a case study. The electronic band structure calculation confirms that as AB stacking displacement increases, the in-plane charge transport pathway is reduced while the out-of-plane charge transport pathway is maintained or even increased. These results indicate that there is a trade-off between chemical and electrical properties in accordance with the stacking mode.

show abstract

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal–Organic Frameworks: An Exploration of Chemical and Electrical Property Changes

Jeon,

Kim,

Lee

et al. 2023

ACS Sens.

View full text Add to dashboard Cite

show abstract

“…The dynamical feature implies the displacement of layers in 2D COF when water molecule is adsorbed, [17] which leads to a variation of π–π stacking distance. Reflex modules are applied to study the configurations (Figure 3b–c).…”

Section: Resultsmentioning

confidence: 99%

Study of Intermolecular Reconfiguration of Flexible COF‐5 Film and Its Ultra‐high Chemiresistive Humidity Sensitivity

et al. 2023

View full text Add to dashboard Cite

Recently, abundant active materials are developed to achieve the wearable detection of human body humidity. However, the limited response signal and sensitivity restrict further application due to their moderate affinity to water. Herein, we propose a flexible COF‐5 film synthesized by a brief vapor‐assisted method at room temperature. Intermediates are calculated by DFT simulation to investigate the interaction between COF‐5 and water. The adsorption and desorption of water molecule result in a reversible deformation of COF layers while creating new conductive path by π–π stacking. The as‐prepared COF‐5 films are applied to the flexible humidity sensors, exhibiting a resistance change in 4 orders of magnitude with remarkable linear relation between log function of resistance and relative humidity (RH) in 11 %–98 % RH range. Applications including respiratory monitoring and non‐contact switch are tested, providing a promising prospect for the detection of human body humidity.

show abstract

“…Since conventional FFs lack the parameters related to transition metals, several classes of FFs have been introduced for MOFs, including but not limited to universal force field for MOFs (UFF4MOFs), 65 MOF-FF, 66 Bristow-Tiana-Walsh (BTW) FF, 67 and ab initio parameterized FFs. 68,69 For the simulations presented here, we make use of a modified BTW FF where, for numerical stability, we replaced the original Buckingham potential for non-bonded interactions with a Lennard-Jones (LJ) potential. The details of derivation of this BTW-LJ FF are provided in Appendix D.…”

Section: Examples Of New Featuresmentioning

confidence: 99%

DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

London,

K. Limbu,

R. Momeni

et al. 2024

Preprint

View full text Add to dashboard Cite

DL_POLY Quantum v2.0, a vastly expanded software based on DL_POLY Classic v1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman’s path integral formalism of quantum mechanics. The flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned to calculating correlation functions and printing out the values for sought-after quantities such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.

show abstract

Water Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal–Organic Frameworks

Cited by 7 publications

References 85 publications

Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal–Organic Frameworks: An Exploration of Chemical and Electrical Property Changes

Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal–Organic Frameworks: An Exploration of Chemical and Electrical Property Changes

Study of Intermolecular Reconfiguration of Flexible COF‐5 Film and Its Ultra‐high Chemiresistive Humidity Sensitivity

DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

Contact Info

Product

Resources

About