Antara Vaidyanathan
@ruiacollege.edu
Research Scholar, Department of Chemistry
Ramnarain Ruia College
EDUCATION
M. Sc. Physical Chemistry
Ramnarain Ruia Autonomous College
Affiliated to the University of Mumbai
Maharashtra, India
RESEARCH, TEACHING, or OTHER INTERESTS
Physical and Theoretical Chemistry, Materials Science, Renewable Energy, Sustainability and the Environment
Scopus Publications
Scholar Citations
Scholar h-index
Scholar i10-index
Scopus Publications
Antara Vaidyanathan, Brinti Mondal, Chandra Sekhar Rout, and Brahmananda Chakraborty
IOP Publishing
Abstract 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.
Antara Vaidyanathan, Pratap Mane, Vaibhav Wagh, and Brahmananda Chakraborty
American Chemical Society (ACS)
2D polyaramid (2DPA) is a porous and polymeric material that has been synthesized recently. Titanium and zirconium decoration over 2DPA increases their affinity for hydrogen substantially, making them suitable for onboard and reversible hydrogen storage, particularly in light-duty vehicles. By decorating a single unit cell of 2DPA with two transition metal (TM) atoms, hydrogen storage of up to 6.422 and 6.792 wt % of H2 with average binding energies of -0.399 and -0.480 eV is predicted for 2DPA + Ti and 2DPA + Zr, respectively. The binding of Ti and Zr with 2DPA is accompanied by a flow of charge (-1.474e for Ti and -1.696e for Zr) from the TM toward the 2DPA sheet. Further, the interaction between H2 and the TM may proceed via Kubas interaction between the d orbital of the TM in 2DPA + TM and H 1s orbitals of H2, with a net flow of charge from the TM toward H2 (-0.218e for Ti and -0.391e for Zr). The desorption of H2 bound to 2DPA + Zr is endothermic (∼0.57 eV) and close in magnitude to the binding energy of the first H2 (∼-0.544 eV). The 2DPA + TM systems show structural and dynamic stability at high temperatures, as evident from ab initio molecular dynamics simulations and phonon spectra. The movement of TM atoms across the 2DPA sheet to form clusters may be hindered by the considerable barrier energy (∼4.9 eV for Ti). Through these systematic density functional theory simulations, we predict that Ti- and Zr-decorated 2DPA are high-performance hydrogen storage materials and can be explored by experimentalists.
Antara Vaidyanathan, Pratap Mane, Vaibhav Wagh, and Brahmananda Chakraborty
Elsevier BV
Antara Vaidyanathan, Manikandan Kandasamy, Lavanya M. Ramaniah, Vaibhav Wagh, and Brahmananda Chakraborty
Elsevier BV
Brahmananda Chakraborty, Rajendra K. Shivade, and Antara Vaidyanathan
Elsevier BV
Pratap Mane, Antara Vaidyanathan, and Brahmananda Chakraborty
Elsevier BV
Brahmananda Chakraborty, Pratap Mane, and Antara Vaidyanathan
Elsevier BV
Brahmananda Chakraborty, Antara Vaidyanathan, Gopal Sanyal, Seetha Lakshmy, and Nandakumar Kalarikkal
AIP Publishing
As catechol (CC) is an industrial pollutant causing a health hazard, it is important to design for an efficient sensing device. Here, we investigate the possibility of using 2D VSe2 with transition metal (TM) decoration (TM = Pd, Ag, and Au) for effective sensing of CC by employing first principles simulations. The bonding mechanism of TM on VSe2 and interactions between CC and TM-decorated VSe2 have been investigated by the density of states, Bader charge, and the charge density distribution analysis. The TMs bind on VSe2 with the flow of charge from TM valence orbitals toward vacant orbitals of Se 4p, with significant binding energy. The binding of CC is due to the charge flow from O 2p orbitals of CC to TM-decorated VSe2. The clustering issues of TM have been addressed from diffusion energy barrier studies. The structural stability of substrate materials at ambient temperatures has been verified by ab-initio molecular dynamics simulations. CC binds with a binding energy of −0.949 eV to Pd-decorated VSe2 with a charge transfer of 0.0832 e from CC toward Pd. We strongly believe that Pd-decorated VSe2 is a highly promising material for CC sensing, and it may inspire experimental researchers to fabricate VSe2-based CC sensor devices.
Brahmananda Chakraborty, Antara Vaidyanathan, Manikandan Kandasamy, Vaibhav Wagh, and Sridhar Sahu
AIP Publishing
Employing density functional theory simulations, we have predicted Y-decorated Ψ-graphene as a potential hydrogen storage material for fuel cell vehicle (FCV) applications. The system is stable at ambient and higher temperatures as substantiated by ab initio molecular dynamics simulations and is capable of holding 8.31 wt. % of hydrogen, higher than the U.S. Department of Energy (DOE) target. Each Y atom attached on Ψ-graphene can adsorb seven H2 molecules with a mean binding energy of −0.39 eV per H2 and a desorption temperature of 496.55 K—highly suitable for fuel cell applications. The Y atom binds strongly with the Ψ-graphene sheet, evident from the binding energy of −3.06 eV. The presence of a diffusion energy barrier of 0.4–0.7 eV for the diffusion of Y atom across Ψ-graphene may prevent metal–metal clustering. The flow of charge is found to be from Y atom 4d orbitals toward the C 2p orbitals of Ψ-graphene. Hydrogen molecules are found to bind reversibly by Kubas interactions involving charge donation and back donation between Y atom 4d orbitals and 1s orbitals of hydrogen, allowing for a suitable binding energy for FCV applications. Considering the stability of the system, optimum binding energy, and desorption temperature as per U.S. DOE targets; adequate barrier energy for diffusion; and excellent gravimetric hydrogen storage capability of the material, we propose Y-decorated Ψ-graphene as a potent hydrogen storage material for FCV applications.
Gopal Sanyal, Seetha Lakshmy, Antara Vaidyanathan, Nandakumar Kalarikkal, and Brahmananda Chakraborty
Elsevier BV
Swayam Kesari, Brahmananda Chakraborty, A.K. Rajarajan, Antara Vaidyanathan, and Rekha Rao
Elsevier BV
Debolina Paul, Antara Vaidyanathan, Utpal Sarkar, and Brahmananda Chakraborty
Springer Science and Business Media LLC
Seetha Lakshmy, Gopal Sanyal, Antara Vaidyanathan, Saju Joseph, Nandakumar Kalarikkal, and Brahmananda Chakraborty
Elsevier BV
Gopal Sanyal, Antara Vaidyanathan, Chandra Sekhar Rout, and Brahmananda Chakraborty
Elsevier BV
Antara Vaidyanathan, Seetha Lakshmy, Gopal Sanyal, Saju Joseph, Nandakumar Kalarikkal, and Brahmananda Chakraborty
Elsevier BV
Antara Vaidyanathan, Vaibhav Wagh, Chandra Sekhar Rout, and Brahmananda Chakraborty
Elsevier BV
S. Karmakar, Chetan D. Mistari, Antara Vaidyanathan, M.A. More, Brahmananda Chakraborty, and D. Behera
Elsevier BV
Minu Mathew, Sithara Radhakrishnan, Antara Vaidyanathan, Brahmananda Chakraborty, and Chandra Sekhar Rout
Springer Science and Business Media LLC
Antara Vaidyanathan, Minu Mathew, Sithara Radhakrishnan, Chandra Sekhar Rout, and Brahmananda Chakraborty
American Chemical Society (ACS)
The research on the design of efficient, reliable, and cost-effective biosensors is expanding given its high demand in various fields such as health care, environmental surveillance, agriculture, diagnostics, industries, and so forth. In the last decade, various fascinating and interesting 2D materials with extraordinary properties have been experimentally synthesized and theoretically predicted. 2D materials have been explored for the sensing of different biomolecules because of their large surface area and strong interaction with different biomolecules. Theoretical simulations can bring important insight on the interaction of biomolecules on 2D materials, charge transfer, orbital interactions, and so forth and may play an important role in the development of efficient biosensors. Quantum simulation techniques, such as density functional theory (DFT), are very powerful and are gaining popularity especially with the advent of high-speed computing facilities. This review article provides theoretical insight regarding the interaction of various biomolecules on different 2D materials and the charge transfer between the biomolecules and 2D materials leading to electrochemical signals, which can then provide experimentalists the useful design parameters for fabrication of biosensors. It also includes an overview of quantum simulations, use of the DFT method for simulating biomolecules on 2D materials, parameters obtained from theoretical simulations and sensitivity, and limitations of computational techniques for sensing biomolecules on 2D materials. Furthermore, this review summarizes the recent work in first-principles investigation of 2D materials for the purpose of biomolecule sensing. Beyond the traditional graphene or 2D transition-metal dichalcogenides, some novel and recently proposed 2D materials such as pentagraphene, haeckelite, MXenes, and so forth which have exhibited good sensing applications have also been highlighted.