Hydration effect of selected atmospheric gases with finite water clusters: A quantum chemical investigation towards atmospheric implications

Kunnath, Syamlal Sankaran; Kumar, C.B. Sarath; Reji, Rence P.; Roshal, P.S.; Sivalingam, Yuvaraj; Surya, V. J.

doi:10.1016/j.chemosphere.2022.135947

Chemosphere

2022

DOI: 10.1016/j.chemosphere.2022.135947

|View full text |Cite

Hydration effect of selected atmospheric gases with finite water clusters: A quantum chemical investigation towards atmospheric implications

Syamlal Sankaran Kunnath

C.B. Sarath Kumar

Rence P. Reji

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Energetics and Dynamics of Metal-Ion Coordination with Ionic Liquid Electrolytes: A Combined DFT and AIMD Investigation for Rechargeable Batteries

Jayan,

Chedharla Balaji,

Sivalingam

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

In this work, we have employed density functional theory calculations and ab initio molecular dynamics (AIMD) simulations to identify suitable ionic liquids (ILs) as better electrolytes for rechargeable lithium (Li + ), sodium (Na + ), potassium (K + ), magnesium (Mg 2+ ), and aluminum (Al 3+ ) ion batteries. We have considered 12 different ILs which include imidazolium, pyridinium, pyrrolidinium, piperidinium cations, and [BF 4 ], [Cl], [DCA], [FSI], and [TFSI] anions for the calculations. Interaction studies were carried out between the ILs and Li + /Na + /K + /Mg 2+ /Al 3+ ions. In particular, we investigated the structural, electronic, and thermochemical properties to decode the binding and solvation properties of Li + /Na + /K + /Mg 2+ / Al 3+ solvated by [FSI]/[TFSI]/[DCA] anions. Lastly, AIMD simulations are carried out to investigate the structural and dynamical changes in the solvation shell surrounding Li + in the ILs and anions environments. In the Li + -ILs systems, the Li + ions are mostly coordinated by the atoms present in the anions. In Li + -[anion] systems, the oxygen atoms of [FSI] and [TFSI] are more coordinated around the Li + ions. The nitrogen atoms are coordinated to Li + to form the aggregates in the Li + -DCA system. The highest selfdiffusion coefficient (D s ) of Li + is calculated to be 5.61 × 10 −10 m 2 /s in [EMIM]-[FSI] when compared to [EMIM]-[DCA] and [EMIM]- [TFSI]. In an anion environment, Li + - [FSI] shows the highest D s value of 3.69 × 10 −10 m 2 /s. Therefore, it can be concluded that the Li + -ion solvation shell formation and diffusion in ILs are primarily influenced by the nature of the anions. In summary, our work reveals the solvation properties of ILs and their stability which offers new guidelines for designing more reliable electrolytes for rechargeable batteries.

show abstract

Energetics and Dynamics of Metal-Ion Coordination with Ionic Liquid Electrolytes: A Combined DFT and AIMD Investigation for Rechargeable Batteries

Jayan,

Chedharla Balaji,

Sivalingam

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

Porphyrinoid-Functionalized ZnO Nanoflowers for Visible Light-Enhanced and Selective Benzylamine Detection at Room Temperature

Sasi,

Palanisamy,

Reji

et al. 2024

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Functionalization of hybrid organic molecules as layers on ZnO nanoflowers (NFs) gives an excellent combination of sensing toward visible light and vapors of various volatile organic compounds (VOCs). In this work, hybrid organic molecules functionalized ZnO NFs were utilized for the photoinduced detection of benzylamine at room temperature. The ZnO NFs were synthesized via a facile solution route and functionalized with four different porphyrin-conjugated molecules namely (i) pyreneporphyrin (PP), (ii) pyrene-porphyrinato zinc (ZnPP), (iii) triphenylamine-porphyrin (TP) and (iv) triphenylamine-porphyrinato zinc (ZnTP). The diameter of the flower-like structure was found to be ∼3.2 μm with the thickness of petals being ∼24.1 nm. The gas adsorption performance of the functionalized ZnO NFs on light activation at room temperature was studied by using a scanning Kelvin probe (SKP) system. The improved adsorption properties of the samples can be attributed to the heterojunctions and light activation. In particular, an enhanced response of ZnTP functionalized ZnO (ZnTPZ) toward benzylamine was observed. Further, static gas sensing experiments using ZnTPZ under various concentrations (1, 3, 5, 10, 15, and 25 ppm) of benzylamine vapors both in dark and visible light conditions have exhibited a linear increase in the response. The selectively enhanced response of ZnTPZ compared to that of pristine ZnO was thus confirmed at 1 ppm of benzylamine. The sensitivity and limit of detection of the ZnTPZ sensor were calculated to be 0.0292 ppm −1 and 197 ppb, respectively. The coordination metal (Zn) has helped in effective charge transfer between benzylamine and ZnTPZ by providing additional active sites for interactions. Also, density functional theory calculations demonstrated the role of the hybrid organic molecules on the sensor surface in improving gas adsorption. Further, fresh cabbage was utilized for real sample analysis with the proposed sensor under visible light illumination conditions, and a linear response was obtained for low ppm evaluation at room temperature. Overall, the obtained results suggest the development of novel ZnTPZ-based light-activated gas sensors for low ppm benzylamine detection at room temperature. These kinds of sensors can be used to track the freshness of vegetables as they are transported from farms to commercial outlets.

show abstract

DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study

Amraoui,

Hammoutène

2024

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Hydration effect of selected atmospheric gases with finite water clusters: A quantum chemical investigation towards atmospheric implications

Cited by 3 publications

References 32 publications

Energetics and Dynamics of Metal-Ion Coordination with Ionic Liquid Electrolytes: A Combined DFT and AIMD Investigation for Rechargeable Batteries

Energetics and Dynamics of Metal-Ion Coordination with Ionic Liquid Electrolytes: A Combined DFT and AIMD Investigation for Rechargeable Batteries

Porphyrinoid-Functionalized ZnO Nanoflowers for Visible Light-Enhanced and Selective Benzylamine Detection at Room Temperature

DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study

Contact Info

Product

Resources

About