Antara Vaidyanathan

Scopus Publications

High-Capacity Reversible Hydrogen Storage in Yttrium-Decorated 2D Polyaramid: Adsorption and Desorption Mechanism from DFT Simulations
Antara Vaidyanathan, Pratap Mane, Vaibhav Wagh, Brahmananda Chakraborty
ACS Applied Energy Materials, 2026
Achieving efficient hydrogen storage is a major challenge for the practical deployment of hydrogen as a clean energy carrier. Here, we investigate the hydrogen storage potential of yttrium-decorated two-dimensional polyaramid (Y-2DPA) using density functional theory (DFT) simulations. 2DPA, comprising alternating benzene and triazine units, is highly porous but unsuitable for hydrogen storage in its unmodified form. The incorporated Y adatoms stabilize strongly on the 2DPA lattice owing to high binding energy (−3.475 eV), and an ab initio molecular dynamics investigation and phonon dispersion analysis confirm the thermal and dynamical stability of the decorated structure. Each Y atom adsorbs up to seven H 2 molecules within the optimal binding energy window (−0.2 to −0.7 eV/H 2 ) prescribed by the U.S. Department of Energy (DOE). A maximum gravimetric capacity of 7.65 wt % is achieved for 3Y-2DPA, surpassing DOE targets. Climbing-image nudged elastic band (C-NEB) calculations reveal a desorption barrier of 0.658 eV, and pressure–temperature analysis indicates hydrogen release at 310–380 K under delivery pressures of 1–12 bar. Electronic structure and charge-density analyses highlight Kubas-type interactions, supplemented by polarization-assisted physisorption, as the dominant H 2 binding mechanisms. These findings establish Y-2DPA as a robust and efficient material for H 2 storage in fuel cell applications.
Influence of N and B doping on advancing hydrogen storage capabilities of 2D polyaramid
Antara Vaidyanathan, Vaibhav Wagh, Brahmananda Chakraborty
International Journal of Hydrogen Energy, 2026
Molecular dynamics revelations of structures and dynamics of H3O+, Cu+ and Cu2+ ions within a model polymeric Nafion membrane
Antara Vaidyanathan, Pooja Sahu, Brahmananda Chakraborty, Sk Musharaf Ali
Journal of Chemical Sciences, 2025
Efficient Catechol Sensing in Newly Synthesized 2D Material Ti2B MBene: Insights from Density Functional Theory Simulations
Gopal Sanyal, Antara Vaidyanathan, A. T. Sathya, Brahmananda Chakraborty
Langmuir, 2025
Catechol (CC) is extensively utilized in industrial applications and is recognized as a significant health hazard due to its toxicity, which can cause skin and eye irritation, as well as respiratory issues. Consequently, the development of efficient and precise CC detection devices is imperative. MBenes, the boron analogues of MXenes, are exfoliated from the bulk MAB phase (M = transition metal, A = IIIA and IVA group elements). In this study, we have conducted systematic Density Functional Theory-based computational investigations to assess the performance of Ti 2 B MBene for CC detection. Our findings indicate a reasonable adsorption energy of −2.15 eV for CC on Ti 2 B in water as a solvent medium to mimic the real environment, leading to a quick recovery time of 886 s. Charge transfer analysis reveals that CC gains a charge of 0.462e, while Ti 2 B loses the equivalent charge. Orbital analysis shows that charge transfer occurs predominantly between the 3d orbitals of Ti and the 2p orbitals of C in CC. This substantial interaction ensures high sensitivity of Ti 2 B to CC, as evidenced by a significant change in the work function of 0.304 eV. Furthermore, NCI-RDG analysis was carried out to identify the interaction between Ti 2 B and catechol, revealing a strong interaction between Ti atoms of Ti 2 B and C atoms of catechol. Additionally, we have assessed the stability of Ti 2 B under ambient conditions through ab initio molecular dynamics simulations to evaluate the practical feasibility of the proposed sensor. Based on these investigations, Ti 2 B emerges as an efficient and promising material for CC detection, and we strongly believe the present work may inspire the experimentalist to fabricate Ti 2 B-based catechol sensor.
A strain-engineering approach to enhance hydrogen storage in 2D holey graphyne
Antara Vaidyanathan, Vaibhav Wagh, Brahmananda Chakraborty
International Journal of Hydrogen Energy, 2025
Enhanced hydrogen storage in graphdiyne through compressive strain: Insights from density functional theory simulations
Antara Vaidyanathan, Vaibhav Wagh, Brahmananda Chakraborty
Journal of Energy Storage, 2025
Experimental and Theoretical Investigation of Porous Carbon Nanospheres for Supercapacitor Application
Naga Keerthana Apparla, Antara Vaidyanathan, Brahmananda Chakraborty, Chandra Shekhar Sharma
Energy Storage, 2025
Activated carbon holds a promising avenue in the context of energy storage because of its special attributes like high surface area, large pore volume, and ease of preparation. Herein, we synthesized the activated carbon from low‐cost candle soot and employed it as an electrode for supercapacitor application. Activation resulted in a high specific surface area of 1679 m2 g−1 The electrochemical properties of activated candle soot (ACS) and unactivated candle soot (CS) are evaluated in a three‐electrode setup using 1 M H2SO4 as an electrolyte. ACS and CS exhibited specific capacitance of 467 and 180 F g−1 at a current density of 2 A g−1, respectively. The improved electrochemical performance of ACS is attributed to an increase in surface area upon activation, which acts as a reservoir to accommodate a large number of electrolyte ions. Furthermore, two‐electrode studies of ACS symmetric cells revealed the extraordinary capacitance of 397 F g−1 at 1 A g−1. The ACS system retained a capacitance of 82% for 10,000 cycles at a high current density of 10 A g−1. This system exhibited a specific energy of 19.8 Wh kg−1 at a specific power of 574.8 W kg−1. We performed density functional theory (DFT) simulations to validate the experimental observations and found that the quantum capacitance of ACS is greater than that of CS. Furthermore, the barrier energy for ionic diffusion across the surface of ACS is lower than that of CS, indicating improved mobility upon activation.
Exploring the potential of 2D beryllonitrene as a lithium-ion battery anode: a theoretical study
Antara Vaidyanathan, Harkishan Dua, Utpal Sarkar, Nicola Seriani, Brahmananda Chakraborty
Physical Chemistry Chemical Physics, 2025
The development of new and high-capacity anode materials for Li-ion batteries (LIBs) can lead to significant improvements in energy storage technology, promoting sustainable practices, and enabling a wider adoption of clean energy solutions.
Enhancing hydrogen storage efficiency: Computational insights into scandium-decorated 2D polyaramid
Antara Vaidyanathan, Vaibhav Wagh, Brahmananda Chakraborty
Journal of Power Sources, 2024
Plasmonic gas sensors based on nanomaterials: mechanisms and recent developments
Antara Vaidyanathan, Brinti Mondal, Chandra Sekhar Rout, Brahmananda Chakraborty
Journal of Physics D Applied Physics, 2024
Sensing devices for rapid analytics are important societal requirements, with wide applications in environmental diagnostics, food testing, and disease screening. Nanomaterials present excellent opportunities in sensing applications owing to their superior structural strength, and their electronic, magnetic, and optoelectronic properties. Among the various mechanisms of gas sensing, including chemiresistive sensors, electrochemical sensors, and acoustic sensors, another promising area in this field involves plasmonic sensors. The advantage of nanomaterial-plasmonic sensors lies in the vast opportunities for tuning the sensor performance by optimizing the nanomaterial structure, thereby producing highly selective and sensitive sensors. Recently, several novel plasmonic sensors have been reported, with various configurations such as nanoarray resonator-, ring resonator-, and fibre-based plasmonic sensors. Going beyond noble metals, some promising nanomaterials for developing plasmonic gas sensor devices include two-dimensional materials, viz. graphene, transition metal dichalcogenides, black phosphorus, blue phosphorus, and MXenes. Their properties can be tuned by creating hybrid structures with layers of nanomaterials and metals, and the introduction of dopants or defects. Such strategies can be employed to improve the device performance in terms of its dynamic range, selectivity, and stability of the response signal. In this review, we have presented the fundamental properties of plasmons that facilitate its application in sensor devices, the mechanism of sensing, and have reviewed recent literature on nanomaterial-based plasmonic gas sensors. This review briefly describes the status quo of the field and prospects.
Computational Design for Enhanced Hydrogen Storage on the Newly Synthesized 2D Polyaramid via Titanium and Zirconium Decoration
Antara Vaidyanathan, Pratap Mane, Vaibhav Wagh, Brahmananda Chakraborty
ACS Applied Materials and Interfaces, 2024
Vanadium-decorated 2D polyaramid material for high-capacity hydrogen storage: Insights from DFT simulations
Antara Vaidyanathan, Pratap Mane, Vaibhav Wagh, Brahmananda Chakraborty
Journal of Energy Storage, 2024
Hydrogen storage in Sc-decorated Ψ-graphene via density functional theory simulations
Antara Vaidyanathan, Manikandan Kandasamy, Lavanya M. Ramaniah, Vaibhav Wagh, Brahmananda Chakraborty
International Journal of Hydrogen Energy, 2024
Induction of stable, room-temperature ferromagnetism in WO3 by doping with K, Li, and Na: Theoretical investigations
Brahmananda Chakraborty, Rajendra K. Shivade, Antara Vaidyanathan
Journal of Magnetism and Magnetic Materials, 2023
Hydrogen storage in scandium decorated triazine based g-C3N4: Insights from DFT simulations
Brahmananda Chakraborty, Pratap Mane, Antara Vaidyanathan
International Journal of Hydrogen Energy, 2022
Graphitic carbon nitride (g-C3N4) decorated with Yttrium as potential hydrogen storage material: Acumen from quantum simulations
Pratap Mane, Antara Vaidyanathan, Brahmananda Chakraborty
International Journal of Hydrogen Energy, 2022
Transition metal decorated VSe2as promising catechol sensor: Insights from DFT simulations
Brahmananda Chakraborty, Antara Vaidyanathan, Gopal Sanyal, Seetha Lakshmy, Nandakumar Kalarikkal
Journal of Applied Physics, 2022
High-capacity hydrogen storage in yttrium-decorated ψ-graphene: Acumen from density functional theory
Brahmananda Chakraborty, Antara Vaidyanathan, Manikandan Kandasamy, Vaibhav Wagh, Sridhar Sahu
Journal of Applied Physics, 2022
Detection of nitrobenzene in pristine and metal decorated 2D dichalcogenide VSe2: Perspectives from density functional theory
Gopal Sanyal, Seetha Lakshmy, Antara Vaidyanathan, Nandakumar Kalarikkal, Brahmananda Chakraborty
Surfaces and Interfaces, 2022
Compression tuned crystalline and amorphous phases of Gd2Si2O7: Raman spectroscopic and first-principles studies
Swayam Kesari, Brahmananda Chakraborty, A.K. Rajarajan, Antara Vaidyanathan, Rekha Rao
Journal of Alloys and Compounds, 2022
Fuel Cell and Catalysis Applications
2d Metallic Transition Metal Dichalcogenides Fundamentals and Applications, 2022
Detection of nitrobenzene using transition metal doped C24: A DFT study
Debolina Paul, Antara Vaidyanathan, Utpal Sarkar, Brahmananda Chakraborty
Structural Chemistry, 2021
Catechol detection in pure and transition metal decorated 2D MoS2: Acumens from density functional theory approaches
Seetha Lakshmy, Gopal Sanyal, Antara Vaidyanathan, Saju Joseph, Nandakumar Kalarikkal, Brahmananda Chakraborty
Applied Surface Science, 2021
Recent developments in two-dimensional layered tungsten dichalcogenides based materials for gas sensing applications
Gopal Sanyal, Antara Vaidyanathan, Chandra Sekhar Rout, Brahmananda Chakraborty
Materials Today Communications, 2021
Nitrobenzene sensing in pristine and metal doped 2D dichalcogenide MoS2: Insights from density functional theory investigations
Antara Vaidyanathan, Seetha Lakshmy, Gopal Sanyal, Saju Joseph, Nandakumar Kalarikkal, Brahmananda Chakraborty
Applied Surface Science, 2021
High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations
Antara Vaidyanathan, Vaibhav Wagh, Chandra Sekhar Rout, Brahmananda Chakraborty
International Journal of Hydrogen Energy, 2021
Comparison of electrochemical response and electric field emission characteristics of pristine La2NiO4 and La2NiO4/CNT composites: Origin of multi-functionality with theoretical penetration by density functional theory
S. Karmakar, Chetan D. Mistari, Antara Vaidyanathan, M.A. More, Brahmananda Chakraborty, D. Behera
Electrochimica Acta, 2021
Flexible and wearable electrochemical biosensors based on two-dimensional materials: Recent developments
Minu Mathew, Sithara Radhakrishnan, Antara Vaidyanathan, Brahmananda Chakraborty, Chandra Sekhar Rout
Analytical and Bioanalytical Chemistry, 2021
Theoretical Insight on the Biosensing Applications of 2D Materials
Antara Vaidyanathan, Minu Mathew, Sithara Radhakrishnan, Chandra Sekhar Rout, Brahmananda Chakraborty
Journal of Physical Chemistry B, 2020

RECENT SCHOLAR PUBLICATIONS

High-Capacity Reversible Hydrogen Storage in Yttrium-Decorated 2D Polyaramid: Adsorption and Desorption Mechanism from DFT Simulations
A Vaidyanathan, P Mane, V Wagh, B Chakraborty
ACS Applied Energy Materials 9 (5), 2481-2493 , 2026
2026
Influence of N and B doping on advancing hydrogen storage capabilities of 2D polyaramid
A Vaidyanathan, V Wagh, B Chakraborty
International Journal of Hydrogen Energy 202, 153015 , 2026
2026
Molecular dynamics revelations of structures and dynamics of H3O+, Cu+ and Cu2+ ions within a model polymeric Nafion membrane
A Vaidyanathan, P Sahu, B Chakraborty, SM Ali
Journal of Chemical Sciences 137 (4), 1-29 , 2025
2025
Citations: 2
Efficient Catechol Sensing in Newly Synthesized 2D Material Ti 2 B MBene: Insights from Density Functional Theory Simulations
G Sanyal, A Vaidyanathan, AT Sathya, B Chakraborty
Langmuir 41 (33), 22525-22534 , 2025
2025
Citations: 3
A strain-engineering approach to enhance hydrogen storage in 2D holey graphyne
A Vaidyanathan, V Wagh, B Chakraborty
International Journal of Hydrogen Energy 125, 266-276 , 2025
2025
Citations: 3
Enhanced hydrogen storage in graphdiyne through compressive strain: Insights from density functional theory simulations
A Vaidyanathan, V Wagh, B Chakraborty
Journal of Energy Storage 117, 116153 , 2025
2025
Citations: 4
Experimental and Theoretical Investigation of Porous Carbon Nanospheres for Supercapacitor Application
NK Apparla, A Vaidyanathan, B Chakraborty, CS Sharma
Energy Storage 7 (3), e70158 , 2025
2025
Citations: 3
Exploring the potential of 2D beryllonitrene as a lithium-ion battery anode: a theoretical study
A Vaidyanathan, H Dua, U Sarkar, N Seriani, B Chakraborty
Physical Chemistry Chemical Physics 27 (14), 6924-6937 , 2025
2025
Citations: 11
Enhancing hydrogen storage efficiency: Computational insights into scandium-decorated 2D polyaramid
A Vaidyanathan, V Wagh, B Chakraborty
Journal of Power Sources 624, 235546 , 2024
2024
Citations: 9
Plasmonic gas sensors based on nanomaterials: mechanisms and recent developments
A Vaidyanathan, B Mondal, CS Rout, B Chakraborty
Journal of Physics D: Applied Physics 57 (26), 263002 , 2024
2024
Citations: 14
Computational Design for Enhanced Hydrogen Storage on the Newly Synthesized 2D Polyaramid via Titanium and Zirconium Decoration
A Vaidyanathan, P Mane, V Wagh, B Chakraborty
ACS Applied Materials & Interfaces 16 (7), 8589-8602 , 2024
2024
Citations: 37
Vanadium-decorated 2D polyaramid material for high-capacity hydrogen storage: Insights from DFT simulations
A Vaidyanathan, P Mane, V Wagh, B Chakraborty
Journal of Energy Storage 78, 109899 , 2024
2024
Citations: 29
Hydrogen storage in Sc-decorated Ψ-graphene via density functional theory simulations
A Vaidyanathan, M Kandasamy, LM Ramaniah, V Wagh, B Chakraborty
International Journal of Hydrogen Energy 52, 376-389 , 2024
2024
Citations: 37
Induction of stable, room-temperature ferromagnetism in WO3 by doping with K, Li, and Na: Theoretical investigations
B Chakraborty, RK Shivade, A Vaidyanathan
Journal of Magnetism and Magnetic Materials 565, 170244 , 2023
2023
Citations: 2
Graphitic carbon nitride (g-C3N4) decorated with Yttrium as potential hydrogen storage material: acumen from quantum simulations
P Mane, A Vaidyanathan, B Chakraborty
International Journal of Hydrogen Energy 47 (99), 41898-41910 , 2022
2022
Citations: 71
Hydrogen storage in scandium decorated triazine based g-C3N4: Insights from DFT simulations
B Chakraborty, P Mane, A Vaidyanathan
International Journal of Hydrogen Energy 47 (99), 41878-41890 , 2022
2022
Citations: 77
Transition metal decorated VSe2 as promising catechol sensor: Insights from DFT simulations
B Chakraborty, A Vaidyanathan, G Sanyal, S Lakshmy, N Kalarikkal
Journal of Applied Physics 132 (8) , 2022
2022
Citations: 20
High-capacity hydrogen storage in yttrium-decorated Ψ-graphene: Acumen from density functional theory
B Chakraborty, A Vaidyanathan, M Kandasamy, V Wagh, S Sahu
Journal of Applied Physics 132 (6) , 2022
2022
Citations: 24
Detection of nitrobenzene in pristine and metal decorated 2D dichalcogenide VSe2: Perspectives from density functional theory
G Sanyal, S Lakshmy, A Vaidyanathan, N Kalarikkal, B Chakraborty
Surfaces and Interfaces 29, 101816 , 2022
2022
Citations: 39
Compression tuned crystalline and amorphous phases of Gd2Si2O7: Raman spectroscopic and first-principles studies
S Kesari, B Chakraborty, AK Rajarajan, A Vaidyanathan, R Rao
Journal of Alloys and Compounds 890, 161864 , 2022
2022
Citations: 1

MOST CITED SCHOLAR PUBLICATIONS

Flexible and wearable electrochemical biosensors based on two-dimensional materials: Recent developments
M Mathew, S Radhakrishnan, A Vaidyanathan, B Chakraborty, CS Rout
Analytical and Bioanalytical Chemistry 413 (3), 727-762 , 2021
2021
Citations: 227
Hydrogen storage in scandium decorated triazine based g-C3N4: Insights from DFT simulations
B Chakraborty, P Mane, A Vaidyanathan
International Journal of Hydrogen Energy 47 (99), 41878-41890 , 2022
2022
Citations: 77
High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations
A Vaidyanathan, V Wagh, CS Rout, B Chakraborty
International Journal of Hydrogen Energy 46 (27), 14520-14531 , 2021
2021
Citations: 72
Graphitic carbon nitride (g-C3N4) decorated with Yttrium as potential hydrogen storage material: acumen from quantum simulations
P Mane, A Vaidyanathan, B Chakraborty
International Journal of Hydrogen Energy 47 (99), 41898-41910 , 2022
2022
Citations: 71
Theoretical Insight on the Biosensing Applications of 2D Materials
A Vaidyanathan, M Mathew, S Radhakrishnan, CS Rout, B Chakraborty
The Journal of Physical Chemistry B 124 (49), 11098-11122 , 2020
2020
Citations: 66
Detection of nitrobenzene using transition metal doped C24: A DFT study
D Paul, A Vaidyanathan, U Sarkar, B Chakraborty
Structural Chemistry 32 (6), 2259-2270 , 2021
2021
Citations: 51
Nitrobenzene sensing in pristine and metal doped 2D dichalcogenide MoS2: Insights from density functional theory investigations
A Vaidyanathan, S Lakshmy, G Sanyal, S Joseph, N Kalarikkal, ...
Applied Surface Science 550, 149395 , 2021
2021
Citations: 51
Detection of nitrobenzene in pristine and metal decorated 2D dichalcogenide VSe2: Perspectives from density functional theory
G Sanyal, S Lakshmy, A Vaidyanathan, N Kalarikkal, B Chakraborty
Surfaces and Interfaces 29, 101816 , 2022
2022
Citations: 39
Catechol detection in pure and transition metal decorated 2D MoS2: Acumens from density functional theory approaches
S Lakshmy, G Sanyal, A Vaidyanathan, S Joseph, N Kalarikkal, ...
Applied Surface Science 562, 150216 , 2021
2021
Citations: 39
Computational Design for Enhanced Hydrogen Storage on the Newly Synthesized 2D Polyaramid via Titanium and Zirconium Decoration
A Vaidyanathan, P Mane, V Wagh, B Chakraborty
ACS Applied Materials & Interfaces 16 (7), 8589-8602 , 2024
2024
Citations: 37
Hydrogen storage in Sc-decorated Ψ-graphene via density functional theory simulations
A Vaidyanathan, M Kandasamy, LM Ramaniah, V Wagh, B Chakraborty
International Journal of Hydrogen Energy 52, 376-389 , 2024
2024
Citations: 37
Vanadium-decorated 2D polyaramid material for high-capacity hydrogen storage: Insights from DFT simulations
A Vaidyanathan, P Mane, V Wagh, B Chakraborty
Journal of Energy Storage 78, 109899 , 2024
2024
Citations: 29
High-capacity hydrogen storage in yttrium-decorated Ψ-graphene: Acumen from density functional theory
B Chakraborty, A Vaidyanathan, M Kandasamy, V Wagh, S Sahu
Journal of Applied Physics 132 (6) , 2022
2022
Citations: 24
Recent developments in two-dimensional layered tungsten dichalcogenides based materials for gas sensing applications
G Sanyal, A Vaidyanathan, CS Rout, B Chakraborty
Materials Today Communications 28, 102717 , 2021
2021
Citations: 23
Comparison of electrochemical response and electric field emission characteristics of pristine La2NiO4 and La2NiO4/CNT composites: Origin of multi-functionality with …
S Karmakar, CD Mistari, A Vaidyanathan, MA More, B Chakraborty, ...
Electrochimica Acta 369, 137676 , 2021
2021
Citations: 21
Transition metal decorated VSe2 as promising catechol sensor: Insights from DFT simulations
B Chakraborty, A Vaidyanathan, G Sanyal, S Lakshmy, N Kalarikkal
Journal of Applied Physics 132 (8) , 2022
2022
Citations: 20
Plasmonic gas sensors based on nanomaterials: mechanisms and recent developments
A Vaidyanathan, B Mondal, CS Rout, B Chakraborty
Journal of Physics D: Applied Physics 57 (26), 263002 , 2024
2024
Citations: 14
Exploring the potential of 2D beryllonitrene as a lithium-ion battery anode: a theoretical study
A Vaidyanathan, H Dua, U Sarkar, N Seriani, B Chakraborty
Physical Chemistry Chemical Physics 27 (14), 6924-6937 , 2025
2025
Citations: 11
Enhancing hydrogen storage efficiency: Computational insights into scandium-decorated 2D polyaramid
A Vaidyanathan, V Wagh, B Chakraborty
Journal of Power Sources 624, 235546 , 2024
2024
Citations: 9
Enhanced hydrogen storage in graphdiyne through compressive strain: Insights from density functional theory simulations
A Vaidyanathan, V Wagh, B Chakraborty
Journal of Energy Storage 117, 116153 , 2025
2025
Citations: 4

Antara Vaidyanathan

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Scopus Publications

RECENT SCHOLAR PUBLICATIONS

MOST CITED SCHOLAR PUBLICATIONS