Coupling biomass carbon engineering with phosphorus chemistry for high-performance flexible zinc-ion hybrid supercapacitors Himanshu Gupta, Anusree S. Chandran, Nishant Shukla, Manikantan R. Nair, Muruganandham Hariram, Rudransh Dev, Dinesh K. Shukla, Vasant G. Sathe, Manoj Kumar, Tribeni Roy, Debasish Sarkar Journal of Materials Chemistry A, 2026 Phosphorus doping boosts Zn-ion storage in fennel-seed derived activated carbon. As a ZIHSC cathode, it performs well in liquid and gel electrolytes, where framework polarization strengthens Zn–O interactions, improving performance significantly.
Impact of Ion Geometry and Electrode Pore Interconnectivity on Charge Storage and Dynamics in Confined Nanopores Manikantan R. Nair, Anusree S. Chandran, Nishant Shukla, Vishal Kumar Prajapati, Tribeni Roy Advanced Theory and Simulations, 2026 Climate change and global targets to achieve net‐zero carbon goals need efficient energy storage systems that are capable of powering green mobility and have the capacity to mitigate the irregular supply of renewable sources. Among the various available technologies, energy storage devices such as batteries, supercapacitors, etc., provide a sustainable solution. However, these devices currently lack the required performance to meet the growing demands, particularly in terms of power and energy densities, fast charging capabilities, longer cycle life, etc. Their electrochemical performance is mainly determined by how many electrolyte ions are stored within the electrodes without the crowding effect. The shape and size of electrolyte ions, along with electrode pore connectivity, are two major factors that significantly affect charge storage capabilities. Determining these relations using traditional experimental methods is time‐consuming, expensive, complex, and ineffective. Hence, this study uses molecular dynamics simulation integrated with density functional theory calculations to gain insights into how ion shape and size affect the charge storage mechanism. Further, the significance of electrode pore interconnectivity in governing charge storage is also explored in this work. The study employed a microporous carbon electrode with a pore size distribution ranging from ∼0.3 to 1.0 nm. Results indicate that [EMIM] + (∼0.76 × 0.43 nm) with [Cl] − (∼0.18 nm) is significantly smaller than [C 4 C 1 Pyrr] + (∼1.10 × 0.60 nm) and [TFSI] − (∼0.79 × 0.29 nm). Further, the ionic size of [EMIM] + /[Cl] − fall within the pore size distribution and was thus diffuse more readily and yield higher in‑pore ion counts and charge storage. Bulkier ions like [C 4 C 1 Pyrr] + and [TFSI] − systems were found to be locally concentrated near the initial sections of the electrode, partly due to their large size and/or due to their shape. Density functional theory studies also support the results obtained from molecular dynamics simulations and confirm that smaller ions whose size falls within the electrode pore size distribution contribute to double‐layer formation and thereby aid in improving the charge storage of energy storage devices.
Polythiophene-Decorated Graphene Oxide Binary and Iron-Modified Ternary Composites for Efficient Arsenic Removal and a Novel Approach toward Sludge Management Rupkamal Chetia, Shrutipriya Devi, Bhaben Sharmah, Nishant Shukla, Dhruba Jyoti Sonowal, Bikashjyoti Gohain, Binod Pokhrel, Shreemoyee Bordoloi, Ankur Gogoi, Surajit Konwer ACS Sustainable Resource Management, 2025 This study reports the development of two novel composites─polythiophene-decorated graphene oxide (GO/PTh) binary composite and iron-modified ternary composite (GO/PTh/Fe)─for the efficient removal of As(III) and As(V) from contaminated water. The ternary composite (GO/PTh/Fe) has been prepared using a green agent, viz., Kalanchoe pinnata leaf extract. Different characterization techniques, such as FTIR, XRD, SEM–EDX, and X-ray photoelectron spectrometer, confirm the successful formation of the GO/PTh and GO/PTh/Fe composites. VSM analysis of the GO/PTh/Fe composite was also performed, revealing that the composite possesses a slight magnetism. GO/PTh composite demonstrated 90.4% and 91.6% removal efficiency for As(III) and As(V), respectively, while GO/PTh/Fe composite demonstrated superior removal efficiency with 99.03% and 99.27% As(III) and As(V) removal, respectively, at the same adsorbent dose of 0.3 g/L. Both the composites showed good removal efficiency at neutral pH, signifying their practical applicability in arsenic removal. To determine the practical applicability of both composites for arsenic removal, the effects of the arsenic concentration, contact time, and temperature were extensively examined. Adsorption data are well fitted with pseudo-second-order kinetic model and the Langmuir adsorption isotherm model for both GO/PTh and GO/PTh/Fe composites. The maximum adsorption capacity ( q max ) for the GO/PTh/Fe composite was obtained as 42.84 and 45.39 mg/g for As(III) and As(V), respectively. Both composites displayed substantial reusability, and competing anions such as phosphate affect arsenic removal efficiency. Density-functional theory analysis was also performed to acquire a better understanding of the arsenic adsorption process. Both composites demonstrated semiconducting properties, as evidenced by the derived I–V curve. However, arsenic adsorption altered the semiconducting properties. Notwithstanding this change, the alterations were not substantial enough to exclude their possible applicability in electronic applications.
Simultaneous Removal of As(iii) and As(v) from Aqueous Solution by Using Iron-Functionalized Polythiophene: A Novel Approach toward Water Treatment Rupkamal Chetia, Shrutipriya Devi, Nishant Shukla, Abhishek Hazarika, Shreemoyee Bordoloi, Binod Pokhrel, Binoy K Saikia, Ankur Gogoi, Surajit Konwer ACS Omega, 2024 High Resolution Image Download MS PowerPoint Slide Arsenic contamination in groundwater poses a significant threat to human health, affecting millions worldwide. This study presents a novel approach for simultaneous remediation of both As(III) and As(V) by using iron-functionalized polythiophene (PTh@Fe) composites. The PTh@Fe composite was synthesized by a reduction process involving FeCl 2 /FeCl 3 byproducts of polymerization, resulting in a highly efficient adsorbent for both As(III) and As(V) species. The investigation systematically examined key parameters influencing arsenic removal, including adsorbent dosage, pH, initial arsenic concentration, and contact time. The composite exhibited exceptional adsorption capacities, with maximum removal percentages of 98.7% for As(III) and 98.8% for As(V) under the optimized conditions. Thermodynamic and kinetic analyses suggested endothermic and spontaneous adsorption processes following a pseudo 2nd-order mechanism. Furthermore, the Langmuir isotherm model provided an excellent fit to the experimental data, with maximum adsorption capacities of 8.62 mg/g for As(V) and 7.57 mg/g for As(III). Density functional theory (DFT) calculations confirmed the feasibility of arsenic adsorption onto iron species in various oxidation states, offering valuable theoretical insights into the process. Furthermore, the composite demonstrated good reusability over multiple adsorption–desorption cycles and tolerance to coexisting anions, highlighting its practical applicability for water purification. This research demonstrates the potential of iron-functionalized polythiophene composites as a promising solution for addressing arsenic contamination in water sources, bridging the gap between innovative materials and theoretical understanding in environmental science and water treatment technologies.
Can machine learning aid in accelerating the discovery of ionic liquid-based energy materials for high conductive quasi-solid-state electrolytes? MR Nair, S Sahoo, N Ahmed, N Shukla, U Mahanta, T Roy Journal of Power Sources 684, 240361 , 2026 2026
Starch–polyaniline composite as a sustainable adsorbent for wastewater treatment: insights into electrochemical performance and electrically driven sludge utilization DJ Sonowal, R Chetia, K Pathak, N Shukla, SP Gogoi, A Rahman, A Das, ... Polymer Bulletin 83 (3), 138 , 2026 2026
High-performance polymer-carbon composites for PEMFC bipolar plates reinforced with waste-derived synthetic graphite A Sarma Hazarika, JP Gogoi, R Borkatoky, A Chaudhary, N Shukla, ... Physica Scripta 101 (7), 075913 , 2026 2026
Impact of Ion Geometry and Electrode Pore Interconnectivity on Charge Storage and Dynamics in Confined Nanopores MR Nair, AS Chandran, N Shukla, VK Prajapati, T Roy Advanced Theory and Simulations 9 (2), e02219 , 2026 2026
Structural and Optoelectronic Properties of the Quantum Dots K Roy, N Shukla, SK Das Functional Quantum Dots: Synthesis, Modification, and Biomedical … , 2026 2026 Citations: 1
Coupling biomass carbon engineering with phosphorus chemistry for high-performance flexible zinc-ion hybrid supercapacitors H Gupta, AS Chandran, N Shukla, MR Nair, M Hariram, R Dev, DK Shukla, ... Journal of Materials Chemistry A , 2026 2026
Polythiophene-Decorated Graphene Oxide Binary and Iron-Modified Ternary Composites for Efficient Arsenic Removal and a Novel Approach toward Sludge Management R Chetia, S Devi, B Sharmah, N Shukla, DJ Sonowal, B Gohain, ... ACS Sustainable Resource Management 2 (11), 2177-2189 , 2025 2025
A combined experimental, DFT, and machine learning study of cellulose nanocrystal/SnO2 composites for efficient sunlight-assisted wastewater remediation R Mahanta, P Chetri, N Shukla, SK Tamang Applied Surface Science, 164203 , 2025 2025 Citations: 6
A review on electrolyte innovation enabled by machine learning for energy storage applications N Shukla, M Saikia, M Deka Materials Today Physics, 101799 , 2025 2025 Citations: 7
Daylight photocatalytic activity of SnO2@ Al2O3 core-shell: an experimental & first principles study R Mahanta, P Chetri, N Shukla, D Bora Physica B: Condensed Matter 690, 416230 , 2024 2024 Citations: 6
Simultaneous Removal of As (iii) and As (v) from Aqueous Solution by Using Iron-Functionalized Polythiophene: A Novel Approach toward Water Treatment R Chetia, S Devi, N Shukla, A Hazarika, S Bordoloi, B Pokhrel, BK Saikia, ... ACS omega 9 (35), 37012-37024 , 2024 2024 Citations: 9
Synergistic Insights into the Structural, Optical, and Magnetic Features of Iron-Modified Tin Oxide (Fe-SnO 2 ) Nanoparticles: An Integrated Experimental and First … P Chetri, N Shukla Brazilian Journal of Physics 54 (3), 72 , 2024 2024 Citations: 3
Cellulose acetate-based gel electrolytes grafted with surface-functionalized SiO2 nanofiber for green energy storing applications M Das, N Shukla, B Boruah, A Gogoi, L Saikia, S Hazarika, UJ Mahanta, ... Colloids and Surfaces A: Physicochemical and Engineering Aspects 686, 133268 , 2024 2024 Citations: 10
Aligning TiO2 nanofiber for high ionic conductivity in cellulose acetate gel electrolytes M Das, B Boruah, N Shukla, A Gogoi, M Borah, L Saikia, JK Sarmah, ... Materials Chemistry and Physics 314, 128841 , 2024 2024 Citations: 4
High ionic conductivity upon low electrolyte uptake in TiO2 nanofiber-filled guar gum gel electrolytes H Sarmah, B Boruah, M Borah, N Shukla, A Gogoi, UJ Mahanta, ... Materials Chemistry and Physics 307, 128239 , 2023 2023 Citations: 5
One-Step Synthesis of Polythiophene as a Potential Adsorbent for Removal of As (III) and As (V) from Aqueous Solution R Chetia, S Devi, S Bordoloi, B Pokhrel, N Shukla, A Gogoi, S Konwer Water, Air, & Soil Pollution 234 (6), 369 , 2023 2023 Citations: 11
Investigation of characteristic properties of some specific materials using Density Functional Theory N Shukla Tezpur University , 2023 2023
Eu-doped SnO 2 nanosystems from first principles: investigation of structural and electronic properties at different doping positions N Shukla, P Chetri, GA Ahmed The European Physical Journal B 95 (12), 199 , 2022 2022 Citations: 1
Time-dependent density functional study of nitrogen-substituted polycyclic aromatic hydrocarbons and diffuse interstellar bands N Shukla, A Vats, A Pathak, GA Ahmed ACS Earth and Space Chemistry 6 (12), 2867-2876 , 2022 2022 Citations: 4
A Newly Developed Dispersive Interaction Approach, DFT-D3, to the Three-Dimensional Topological Host Material Sb 2 Te 3 N Shukla, P Chetri, GA Ahmed Materials Science Forum 1065, 195-202 , 2022 2022 Citations: 1
MOST CITED SCHOLAR PUBLICATIONS
Surface plasmon resonance biosensors based on Kretschmann configuration: basic instrumentation and applications N Shukla, P Chetri, R Boruah, A Gogoi, GA Ahmed Recent advances in plasmonic probes: theory and practice, 191-222 , 2022 2022 Citations: 56
One-Step Synthesis of Polythiophene as a Potential Adsorbent for Removal of As (III) and As (V) from Aqueous Solution R Chetia, S Devi, S Bordoloi, B Pokhrel, N Shukla, A Gogoi, S Konwer Water, Air, & Soil Pollution 234 (6), 369 , 2023 2023 Citations: 11
Cellulose acetate-based gel electrolytes grafted with surface-functionalized SiO2 nanofiber for green energy storing applications M Das, N Shukla, B Boruah, A Gogoi, L Saikia, S Hazarika, UJ Mahanta, ... Colloids and Surfaces A: Physicochemical and Engineering Aspects 686, 133268 , 2024 2024 Citations: 10
Simultaneous Removal of As (iii) and As (v) from Aqueous Solution by Using Iron-Functionalized Polythiophene: A Novel Approach toward Water Treatment R Chetia, S Devi, N Shukla, A Hazarika, S Bordoloi, B Pokhrel, BK Saikia, ... ACS omega 9 (35), 37012-37024 , 2024 2024 Citations: 9
Recent Advances in Plasmonic Probes N Shukla, P Chetri, R Boruah, A Gogoi, GA Ahmed Springer , 2022 2022 Citations: 8
A review on electrolyte innovation enabled by machine learning for energy storage applications N Shukla, M Saikia, M Deka Materials Today Physics, 101799 , 2025 2025 Citations: 7
Structural, optical and magnetic study of Eu 2+ doped SnO 2 nanosystems: an experimental and DFT based investigation N Shukla, P Chetri, GA Ahmed Journal of Materials Science 56 (34), 18911-18925 , 2021 2021 Citations: 7
A combined experimental, DFT, and machine learning study of cellulose nanocrystal/SnO2 composites for efficient sunlight-assisted wastewater remediation R Mahanta, P Chetri, N Shukla, SK Tamang Applied Surface Science, 164203 , 2025 2025 Citations: 6
Daylight photocatalytic activity of SnO2@ Al2O3 core-shell: an experimental & first principles study R Mahanta, P Chetri, N Shukla, D Bora Physica B: Condensed Matter 690, 416230 , 2024 2024 Citations: 6
Sb2Te3 an optically potent topological insulator: A density functional study N Shukla, GA Ahmed Materials Today: Proceedings 45, 4819-4823 , 2021 2021 Citations: 6
High ionic conductivity upon low electrolyte uptake in TiO2 nanofiber-filled guar gum gel electrolytes H Sarmah, B Boruah, M Borah, N Shukla, A Gogoi, UJ Mahanta, ... Materials Chemistry and Physics 307, 128239 , 2023 2023 Citations: 5
Aligning TiO2 nanofiber for high ionic conductivity in cellulose acetate gel electrolytes M Das, B Boruah, N Shukla, A Gogoi, M Borah, L Saikia, JK Sarmah, ... Materials Chemistry and Physics 314, 128841 , 2024 2024 Citations: 4
Time-dependent density functional study of nitrogen-substituted polycyclic aromatic hydrocarbons and diffuse interstellar bands N Shukla, A Vats, A Pathak, GA Ahmed ACS Earth and Space Chemistry 6 (12), 2867-2876 , 2022 2022 Citations: 4
Evaluation of antibacterial efficacy of Clerodendrum serratum Linn. and Clerodendrum viscosum Vent. leaves against some human pathogens causing UT and GIT … N Shukla, CS Panda, KB Satapathy, S Sahoo, SK Mishra 2014 Citations: 4
Synergistic Insights into the Structural, Optical, and Magnetic Features of Iron-Modified Tin Oxide (Fe-SnO 2 ) Nanoparticles: An Integrated Experimental and First … P Chetri, N Shukla Brazilian Journal of Physics 54 (3), 72 , 2024 2024 Citations: 3
Structural and Optoelectronic Properties of the Quantum Dots K Roy, N Shukla, SK Das Functional Quantum Dots: Synthesis, Modification, and Biomedical … , 2026 2026 Citations: 1
Eu-doped SnO 2 nanosystems from first principles: investigation of structural and electronic properties at different doping positions N Shukla, P Chetri, GA Ahmed The European Physical Journal B 95 (12), 199 , 2022 2022 Citations: 1
A Newly Developed Dispersive Interaction Approach, DFT-D3, to the Three-Dimensional Topological Host Material Sb 2 Te 3 N Shukla, P Chetri, GA Ahmed Materials Science Forum 1065, 195-202 , 2022 2022 Citations: 1
Preparation and characteristic analysis of carbon coated nanoscale SnO 2 system: an integrated experimental and first principles approach N Shukla, P Chetri, GA Ahmed Physica Scripta 97 (7), 075818 , 2022 2022 Citations: 1
Can machine learning aid in accelerating the discovery of ionic liquid-based energy materials for high conductive quasi-solid-state electrolytes? MR Nair, S Sahoo, N Ahmed, N Shukla, U Mahanta, T Roy Journal of Power Sources 684, 240361 , 2026 2026
