@article {48268, title = {Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study}, journal = {Applied Surface Science}, volume = {619}, year = {2023}, month = {MAY}, pages = {156745}, type = {Article}, abstract = {

Owing to the extensive use of pesticides in agriculture and the threat posed to the environment and humankind, attention is drawn toward the need for its remediation from various sources, in particular from water. The adsorption characteristics of hydrophobic graphene and its BN doped counterparts are evaluated using DFT methodology, to assess their sensing potential towards notable pesticide molecules (Organophosphate pesticides (OPs) such as chlorpyriphos, parathion, methyl-parathion, and fenitrothion). To accomplish this, various elec-tronic properties such as band structure, DOS, Bader charge analysis, and CDD have been calculated. Interest-ingly, exothermic interactions (-0.1 eV to-2 eV) have been noted for all the OPs with NB doped single vacancy defect induced graphene surfaces. With an exception of FTN, all the other OPs showed significant changes in the electronic properties of surfaces as apparent from the change in band gap and nature of the band from indirect to direct. The appreciable adsorption energy, higher charge transfer, and notable variation in the band gap are the decisive factors behind the strong interaction exhibited by NB doped surfaces especially dg-(NB-2)2 (except FTN). These findings demonstrate the suitability of NB doped single vacancy defect induced graphene sheets for the detection of the studied OPs.

}, keywords = {Adsorption, BN doped graphene surfaces, Charge density difference, Density functional theory, Organophosphate pesticides}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2023.156745}, author = {Shivankar, Bhavana R. and Singh, Chandrodai Pratap and Krishnamurty, Sailaja} } @article {49389, title = {High-capacity V2N MXene for multivalent ion batteries: an Ab initio study}, journal = {Journal of Physical Chemistry C}, volume = {128}, year = {2024}, month = {JUL}, pages = {12840-12848}, type = {Article}, abstract = {

In this study, the electrochemical energy storage properties of V2N MXene as an electrode material for multivalent zinc (Zn2+) and calcium (Ca2+) ion rechargeable batteries have been studied using first-principles computations. Various properties like band structure, adsorption energy, diffusion kinetics, and open-circuit voltage are investigated using density functional theory. V2N MXene demonstrates metallic properties with a high structural stability and low diffusion barriers. Remarkably, Zn (976.4 mA h/g) and Ca (770.8 mA h/g)-adsorbed V2N MXene layers exhibit better storage capacity than the reported ones (517 mA h/g for zinc-intercalated CC@MnO2@Ti3C2TX and 598.63 mA h/g for calcium-intercalated V3C2/graphene). These findings make V2N MXene a highly promising cathode material for zinc and an anode material for calcium-ion batteries.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.4c03063}, author = {Saharan, Sunita and Ghanekar, Umesh and Shivankar, Bhavana R. and Meena, Shweta} } @article {49450, title = {Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling}, journal = {Journal of Biomolecular Structure \& Dynamics}, year = {2024}, month = {MAY}, type = {Article}, abstract = {

In a step towards understanding the structure{\textendash}property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs. Quantum mechanical descriptors viz. polarizability, electron affinity, ionization potential, chemical hardness, electronegativity, molecular electrostatic potential, and ion interaction studies unravel the distinguishingly reactive nature of Group D (pyrrolidine substituted) and Group E (methylenedioxy and pyrrolidine substituted) compounds. According to ADMET analysis, Group D and Group E molecules have a higher probability of permeating through the blood{\textendash}brain barrier. Molecular docking results indicate that Phe76, Ala77, Asp79, Val152, Tyr156, Phe320, and Phe326 constitute the binding pocket residues of hDAT in which the most active ligands MDPV, MDPBP, and MDPPP are bound. Finally, to validate the derived quantum chemical descriptors and docking results, Molecular Dynamics (MD) simulations are performed with homology-modelled hDAT (human dopamine transporter). The MD simulation results revealed that the majority of SCs remain stable within the hDAT protein{\textquoteright}s active sites via non-bonded interactions after 100 ns long simulations. The findings from DFT, ADMET analysis, molecular docking, and molecular dynamics simulation studies complement each other suggesting that pyrrolidine-substituted SCs (Group D and E), specifically, MPBP and PVN are proven potent SCs along with MDPV, validating various experimental observations.

}, doi = {https://doi.org/10.1080/07391102.2024.2335303}, author = {Shivankar, Bhavana R. and Bhandare, Vishwambhar Vishnu and Joshi, Krati and Patil. Vishal S. and Dhotare, Priyanka Shrikant and Sonawane, Kailas Dasharath and Krishnamurty, Sailaja} } @article {49342, title = {Polyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis}, journal = {CATALYSIS SCIENCE \& TECHNOLOGY}, volume = {14}, year = {2024}, month = {JUN }, pages = {3416-3423}, type = {Journal Article}, keywords = {cathode material, HIGH-CAPACITY, Particles, SULFUR CATHODE}, issn = {2044-4753}, doi = {10.1039/d4cy00243a}, author = {Bharathkumar, H. J. and Shivankar, Bhavana R. and Krishnamurty, Sailaja and Chen, Dehong and Caruso, Rachel A. and Krishnamoorthy, Kothandam} } @article {49516, title = {Effect of cyclization and alkyl group wrapping in visible-light-active unsymmetrical squaraine dyes for dye-sensitized solar cells}, journal = {ACS Applied Energy Materials}, volume = {8}, year = {2025}, month = {APR }, pages = {5017-5030}, type = {Article}, abstract = {

A series of alkyl group-appended indoline- and carboxylic acid-functionalized indolenine-based visible-light-active unsymmetrical squaraine dyes, SQA7-10, were designed, synthesized, and utilized for the dye-sensitized solar cells device fabrication. The number of alkyl group has been increased systematically on the indoline moiety to control the self-assembly of dyes on TiO2 and to passivate the photoanode that helps in improving the open-circuit voltage (V-OC) by avoiding the charge recombination process. SQA7-10 dyes showed an absorption between lambda(max) 536-540 nm, with molar extinction coefficients of 1.62-2.13 x 10(5) M-1 cm(-1) in CH3CN. Further, ultraviolet-visible (UV-vis) studies on TiO2 indicated the formation of H-aggregated dyes (505-510 nm), which can be controlled by appending the alkyl groups. The energy levels of the highest occupied molecular orbital (HOMO) of these dyes are well aligned with the Nernst potentials of I-/I(3)(-)electrolyte and [Cu(tmby)(2)](+/2+) electrolytes with sufficient overpotentials required for the dye regeneration process. DSSC devices made with these dyes showed systematic enhancements of open-circuit voltage (V-OC) and device efficiency with respect to alkyl group incorporation for SQA7-10 with I-/I-3(-) electrolytes. All of the SQA dyes exhibited the device V-OC of more than 805 mV, where the introduction of alkyl groups systematically enhanced the V-OC in the order of SQA7 (805 mV) \< SQA8 (829 mV) \< SQA9 (843 mV) \< SQA10 (862 mV) without any addition of CDCA. Within the SQA dye series, SQA10 dye has achieved the highest DSSC device efficiency of 7.52\% (J(sc) of 11.16 mA/cm(2), V-oc of 862 mV, and ff of 78\%) with I-/I-3(-) electrolyte, whereas use of [Cu(tmby)(2)](+/2+) redox shuttle with SQA10 showed enhanced V-oc (1080 mV) and device efficiency (8.35\%). The IPCE profile for the device fabricated with SQA dyes showed good response at 480 and 560 nm, which indicates the photocurrent generation from the aggregated structures.

}, keywords = {aggregation of dyes, charge recombination, Dye-sensitized solar cells, indoline and indolenine donors, visible-light-activeunsymmetrical squaraine dye}, issn = {2574-0962}, doi = {10.1021/acsaem.4c03116}, author = {Jadhav, Avinash P. and Singh, Ambarish Kumar and Shivankar, Bhavana R. and Siby, Jesna and Krishnamurty, Sailaja and Krishnamoorthy, Kothandam and Nithyanandhan, Jayaraj} }