Mechanism of proton transport in water clusters and the effect of electric fields: A DFT study

Vu, Nam Hoang; Dong, Hieu C.; Nguyen, My V.; Hoang, D.; Trinh, Thuat T.; Phan, Thắng Bách

doi:10.1016/j.cap.2021.02.006

Cited by 8 publications

(5 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…At room temperature and different relative humidity (RH) conditions, a Nyquist diagram of the compressed sample was obtained. The Nyquist diagram presents a semicircular shape in the high-frequency region and a slanted tail in the low-frequency region (Figure S2), which are inherent features of a proton conductor. − …”

Section: Resultsmentioning

confidence: 99%

High Proton Conductivity of a Cadmium Metal–Organic Framework Constructed from Pyrazolecarboxylate and Its Hybrid Membrane

Wang

Zhang

et al. 2021

Inorg. Chem.

View full text Add to dashboard Cite

A new type of metal−organic framework, [Cd 2 (pdc)(H 2 O)(DMA) 2 ] n (pdc = 3,5-pyrazoledicarboxylic acid; DMA = dimethylamine), named Cd-MOF, was synthesized and characterized. There are regular rectangular pore channels containing a large number of dimethylamine cations in the crystal structure. AC impedance test results show the proton conductivity of Cd-MOF reaches 1.15 × 10 −3 S cm −1 at 363 K and 98% RH. In order for its application in fuel cells, the Cd-MOF was introduced into a sulfonated polyphenylene oxide matrix to prepare a hybrid membrane, and the proton conductivity of the hybrid membrane has a high value of 2.64 × 10 −1 S cm −1 at 343 K and 98% RH, which is higher than those of most MOF polymer hybrid membranes. The proton conductivity of the hybrid membrane of the SPPO polymer still maintains a certain degree of stability in a wide temperature range. To the best of our knowledge, it is the first proton exchange membrane that combines pyrazolecarboxylate cadmium MOFs and an SPPO polymer with high proton conductivity and good stability. This research may help to further develop the application of MOFs in the field of proton exchange membrane fuel cells.

show abstract

Section: Resultsmentioning

confidence: 99%

High Proton Conductivity of a Cadmium Metal–Organic Framework Constructed from Pyrazolecarboxylate and Its Hybrid Membrane

Wang

Zhang

et al. 2021

Inorg. Chem.

View full text Add to dashboard Cite

show abstract

“…, narrow-pore phase vs. large-pore phase), where results exhibited more disordered hydration and considerably slower water reorientation dynamics in the large-pore phase. The variation in the confined water structures has direct impacts on a variety of applications, such as proton transport [ 115 – 117 ]. In a recent computational study, Vu et al [ 115 ] carried out density functional theory investigations on the equivalent water clusters in MOF-801 cavities ( i.e.…”

Section: Challenges and Opportunitiesmentioning

confidence: 99%

“…The variation in the confined water structures has direct impacts on a variety of applications, such as proton transport [ 115 – 117 ]. In a recent computational study, Vu et al [ 115 ] carried out density functional theory investigations on the equivalent water clusters in MOF-801 cavities ( i.e. , dimer, pentamer, and octamer), which exhibited different barriers for the proton transfer, where the minimum barrier of 16 kJ mol −1 was found in the case of pentamer cluster.…”

Section: Challenges and Opportunitiesmentioning

confidence: 99%

Fundamental Perspectives on the Electrochemical Water Applications of Metal–Organic Frameworks

2023

Nano-Micro Lett.

View full text Add to dashboard Cite

Highlights The recent development and implementation of metal–organic frameworks (MOFs) and MOF-based materials in electrochemical water applications are reviewed. The critical factors that affect the performances of MOFs in the electrochemical reactions, sensing, and separations are highlighted. Advanced tools, such as pair distribution function analysis, are playing critical roles in unraveling the functioning mechanisms, including local structures and nanoconfined interactions. Abstract Metal–organic frameworks (MOFs), a family of highly porous materials possessing huge surface areas and feasible chemical tunability, are emerging as critical functional materials to solve the growing challenges associated with energy–water systems, such as water scarcity issues. In this contribution, the roles of MOFs are highlighted in electrochemical-based water applications (i.e., reactions, sensing, and separations), where MOF-based functional materials exhibit outstanding performances in detecting/removing pollutants, recovering resources, and harvesting energies from different water sources. Compared with the pristine MOFs, the efficiency and/or selectivity can be further enhanced via rational structural modulation of MOFs (e.g., partial metal substitution) or integration of MOFs with other functional materials (e.g., metal clusters and reduced graphene oxide). Several key factors/properties that affect the performances of MOF-based materials are also reviewed, including electronic structures, nanoconfined effects, stability, conductivity, and atomic structures. The advancement in the fundamental understanding of these key factors is expected to shed light on the functioning mechanisms of MOFs (e.g., charge transfer pathways and guest–host interactions), which will subsequently accelerate the integration of precisely designed MOFs into electrochemical architectures to achieve highly effective water remediation with optimized selectivity and long-term stability.

show abstract

“…Computational studies of how electric fields affect small clusters, however, are less common. Various studies of small water clusters in an electric field have been done. − Other interesting studies of clusters in electric fields include examinations of methanol clusters, cation–π interactions, Diels–Alder reactions, hydrated sodium and calcium ions, and the hydrated lithium cation . The presence of the electric field in molecular clusters generally introduces competition between more cyclic structures, maintaining a maximal number of hydrogen bonds, versus the electric field’s tendency to stabilize the alignment of molecular dipoles with the electric field, similar to what is seen in the formation of molecular water wires or water bridges, for example. ,, …”

Section: Introductionmentioning

confidence: 99%

Effect of an Electric Field on the Structure and Stability of Atmospheric Clusters

Daub,

Kurtén

2024

J. Phys. Chem. A

View full text Add to dashboard Cite

We study the influence of an applied electric field on the structure and stability of some common bimolecular clusters that are found in the atmosphere. These clusters play an important role in new particle formation (NPF). For low values of the electric field (i.e., |E| ≤ 0.01 V Å–1), we demonstrate that the field response of the clusters can be predicted from simply calculating the dipole moment of the cluster and the dipole moments of the constituent molecules and that the influence on the association energy of the cluster is minimal (i.e., <0.5 kcal mol–1). For higher field strengths |E| > 0.2 V Å–1, there can be more dramatic effects on both structure and energetics, as the induced dipole, charge transfer, and geometric distortion play a larger role. Although such large fields are not very relevant in the atmosphere, they do exist in some situations of experimental interest, such as near interfaces and in intense laser fields.

show abstract

Mechanism of proton transport in water clusters and the effect of electric fields: A DFT study

Cited by 8 publications

References 50 publications

High Proton Conductivity of a Cadmium Metal–Organic Framework Constructed from Pyrazolecarboxylate and Its Hybrid Membrane

High Proton Conductivity of a Cadmium Metal–Organic Framework Constructed from Pyrazolecarboxylate and Its Hybrid Membrane

Fundamental Perspectives on the Electrochemical Water Applications of Metal–Organic Frameworks

Effect of an Electric Field on the Structure and Stability of Atmospheric Clusters

Contact Info

Product

Resources

About