α-graphyne as a promising anode material for Na-ion batteries: a first-principles study Tavinder Singh, Jyoti Roy Choudhuri, Malay Kumar Rana Nanotechnology, 2023 Lithium-ion batteries (LIBs) have emerged as a technological game-changer. Due to the rising price of lithium and the environmental concerns LIBs pose, their use is no longer viable. Sodium (Na) may be the best contender among the alternatives for replacing lithium. Conventional graphite has a limited capacity for Na storage. Hence, α-graphyne, an allotrope of carbon, was studied here as a potential anode material for Na-ion batteries (NIBs), employing density functional theory. In-plane Na atom adsorption results in a semi-metallic to metallic transition of α-graphyne. Electronic transport calculations show an increase in current after Na adsorption in graphyne. The successive adsorption of Na atoms on the surface of graphyne leads to a theoretical capacity of 1395.89 mA h g−1, which is much greater than graphite. The average open circuit voltage is 0.81 V, which is an ideal operating voltage for NIBs. Intra- and inter-hexagon Na diffusions have very low energy barriers of 0.18 eV and 0.96 eV, respectively, which ensure smooth operation during charge/discharge cycles. According to this study, the α-graphyne monolayer thus has the potential to be employed as an anode in NIBs.
Experimental and computational investigation of an expired oxpentifylline as a corrosion shielding agent for mild steel in a simulated marine environment GA Swetha, HP Sachin, KHS Kumar, JR Choudhuri, N Raghavendra, ... Next Materials 12, 102328 , 2026 2026
Spectroscopic Detection of Microplastics from Paper and Plastic Cups Using Ftir Boggada Hemanth Balaji, Harjeet Nath, Jyoti Roy Choudhuri Emerging Micropollutants, 439–451 , 2025 2025
4-Alkoxy biphenyl-3-carboxylic acid derivatives as efficient corrosion inhibitors for mild steel in acidic media: experimental and theoretical insights KR Vishwas, SK Shetty, K Swamynathan, JR Choudhary, SH Upadhya Canadian Metallurgical Quarterly, 1-13 , 2025 2025
Real-time PCR assay for quantitative detection of cow milk adulterants in camel milk S Saha, B Jyotsana, V Prakash, SA Khulape, S Priyadarsini, R Ranjan, ... International Dairy Journal, 106454 , 2025 2025
Corrosion mitigation of mild steel by dimethylol propionic acid: an experimental and theoretical insights with in-vitro cytotoxicity testing on L929 cells BR Vergis, S Rao, JR Choudhuri, MB Chougala, GK Prashanth, ... Canadian Metallurgical Quarterly 64 (4), 2103-2113 , 2025 2025 Citations: 1
Benzoic acid-based supramolecular synthons as a corrosion inhibitor for mild steel in 1.0 M HCl and H 2 SO 4 environments HS Upadhya, SS Kshama, KR Vishwas, K Swamynathan, JR Choudhuri, ... Canadian Metallurgical Quarterly 64 (4), 2065-2079 , 2025 2025 Citations: 1
Unlocking the corrosion inhibition potential of expired chlorzoxazone on mild steel in acidic media: A synergistic approach with electrochemical, surface and computational insights JC Abbar, GA Swetha, R Rangappa, D Priyadarshini, Y Patil, ... Materials Today Communications 45, 112409 , 2025 2025 Citations: 8
Mesomorphic cyanobiphenyl appended thiols as anti-corrosive materials: Electrochemical and theoretical investigations SK Shetty, K Swamynathan, JR Choudhuri, K Shwetha, SH Upadhya, ... Journal of Chemical Sciences 136 (4), 92 , 2024 2024
Performance of an anticonvulsant drug, expired gabapentin, on zinc corrosion in an acidic environment GA Swetha, HP Sachin, JR Choudhuri Emergent Materials 6 (2), 721-740 , 2023 2023 Citations: 5
α -graphyne as a promising anode material for Na-ion batteries: a first-principles study T Singh, JR Choudhuri, MK Rana Nanotechnology 34 (4), 045404 , 2023 2023 Citations: 23
Experimental and theoretical investigation on the anti-corrosive potential of potassium ethyl xanthogenate for corrosion of mild steel in acidic media S Fatima, S Kshama Shetty, JR Choudhuri, K Swamynathan, K Shwetha, ... Journal of Chemical Sciences 134 (4), 101 , 2022 2022 Citations: 6
Electrochemistry of Organic Electrodes JR Choudhuri, JC Abbar Organic Electrodes: Fundamental to Advanced Emerging Applications, 47-62 , 2022 2022
Metal oxide–carbon nanocomposites for electrochemical storage JR Choudhuri Metal Nanocomposites for Energy and Environmental Applications, 49-67 , 2022 2022 Citations: 3
Zero-dimensional bromobismuthate: Synthesis and characterization JR Choudhuri, S Pandey Materials Today: Proceedings 49, 794-796 , 2022 2022
Zero dimensional iodobismuthate: Synthesis and optical property S Pandey, JR Choudhuri Materials Today: Proceedings 49, 837-840 , 2022 2022
Wetting transition of a nanodrop on switchable hydrophilic-hydrophobic surfaces JR Choudhuri, P Nath Surfaces and Interfaces 21, 100628 , 2020 2020 Citations: 10
Polyoxotungstate ([PW₁₁O₃₉] ⁷⁻) immobilized on mesoporous polymer for selective liquid-phase oxidation of alcohols using H₂O₂ SR Churipard, KS Kanakikodi, JR Choudhuri, SP Maradur 2020
Polyoxotungstate ([PW 11 O 39] 7−) immobilized on mesoporous polymer for selective liquid-phase oxidation of alcohols using H 2 O 2 SR Churipard, KS Kanakikodi, JR Choudhuri, SP Maradur RSC advances 10 (59), 35988-35997 , 2020 2020 Citations: 15
Structure, polarity, dynamics, and vibrational spectral diffusion of liquid–vapour interface of a water–methanol mixture from first principles simulation using dispersion … J Roy Choudhuri Indian Journal of Physics 92 (10), 1337-1346 , 2018 2018 Citations: 3
Effects of dispersion interactions on the structure, polarity, and dynamics of liquid-vapor interface of an aqueous NaCl solution: Results of first principles simulations at … J Roy Choudhuri, A Chandra The Journal of chemical physics 148 (2) , 2018 2018 Citations: 4
MOST CITED SCHOLAR PUBLICATIONS
Graphynes: indispensable nanoporous architectures in carbon flatland A James, C John, C Owais, SN Myakala, SC Shekar, JR Choudhuri, ... RSC advances 8 (41), 22998-23018 , 2018 2018 Citations: 45
Dynamic response in nanoelectrowetting on a dielectric JR Choudhuri, D Vanzo, PA Madden, M Salanne, D Bratko, A Luzar Acs Nano 10 (9), 8536-8544 , 2016 2016 Citations: 39
A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion JR Choudhuri, VK Yadav, A Karmakar, BS Mallik, A Chandra Pure Appl. Chem 85, 27-40 , 2012 2012 Citations: 33
A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells A Karmakar, JR Choudhuri, VK Yadav, BS Mallik, A Chandra Chemical Physics 412, 13-21 , 2013 2013 Citations: 24
α -graphyne as a promising anode material for Na-ion batteries: a first-principles study T Singh, JR Choudhuri, MK Rana Nanotechnology 34 (4), 045404 , 2023 2023 Citations: 23
A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol VK Yadav, A Karmakar, JR Choudhuri, A Chandra Chemical Physics 408, 36-42 , 2012 2012 Citations: 19
Polyoxotungstate ([PW 11 O 39] 7−) immobilized on mesoporous polymer for selective liquid-phase oxidation of alcohols using H 2 O 2 SR Churipard, KS Kanakikodi, JR Choudhuri, SP Maradur RSC advances 10 (59), 35988-35997 , 2020 2020 Citations: 15
An ab initio molecular dynamics study of the liquid-vapor interface of an aqueous NaCl solution: Inhomogeneous density, polarity, hydrogen bonds, and frequency fluctuations of … JR Choudhuri, A Chandra The Journal of chemical physics 141 (19) , 2014 2014 Citations: 15
Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study JR Choudhuri, A Chandra The Journal of Chemical Physics 141 (13) , 2014 2014 Citations: 11
Wetting transition of a nanodrop on switchable hydrophilic-hydrophobic surfaces JR Choudhuri, P Nath Surfaces and Interfaces 21, 100628 , 2020 2020 Citations: 10
Unlocking the corrosion inhibition potential of expired chlorzoxazone on mild steel in acidic media: A synergistic approach with electrochemical, surface and computational insights JC Abbar, GA Swetha, R Rangappa, D Priyadarshini, Y Patil, ... Materials Today Communications 45, 112409 , 2025 2025 Citations: 8
Experimental and theoretical investigation on the anti-corrosive potential of potassium ethyl xanthogenate for corrosion of mild steel in acidic media S Fatima, S Kshama Shetty, JR Choudhuri, K Swamynathan, K Shwetha, ... Journal of Chemical Sciences 134 (4), 101 , 2022 2022 Citations: 6
Structure and Dynamics of the Liquid–Liquid Interface of an Aqueous NaCl Solution with Liquid Carbon Tetrachloride from First-Principles Simulations JR Choudhuri, A Chandra The Journal of Physical Chemistry C 118 (40), 23083-23091 , 2014 2014 Citations: 6
Performance of an anticonvulsant drug, expired gabapentin, on zinc corrosion in an acidic environment GA Swetha, HP Sachin, JR Choudhuri Emergent Materials 6 (2), 721-740 , 2023 2023 Citations: 5
Effects of dispersion interactions on the structure, polarity, and dynamics of liquid-vapor interface of an aqueous NaCl solution: Results of first principles simulations at … J Roy Choudhuri, A Chandra The Journal of chemical physics 148 (2) , 2018 2018 Citations: 4
Metal oxide–carbon nanocomposites for electrochemical storage JR Choudhuri Metal Nanocomposites for Energy and Environmental Applications, 49-67 , 2022 2022 Citations: 3
Structure, polarity, dynamics, and vibrational spectral diffusion of liquid–vapour interface of a water–methanol mixture from first principles simulation using dispersion … J Roy Choudhuri Indian Journal of Physics 92 (10), 1337-1346 , 2018 2018 Citations: 3
An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ion JR Choudhuri, A Chandra Chemical Physics 445, 105-112 , 2014 2014 Citations: 3
Corrosion mitigation of mild steel by dimethylol propionic acid: an experimental and theoretical insights with in-vitro cytotoxicity testing on L929 cells BR Vergis, S Rao, JR Choudhuri, MB Chougala, GK Prashanth, ... Canadian Metallurgical Quarterly 64 (4), 2103-2113 , 2025 2025 Citations: 1
Benzoic acid-based supramolecular synthons as a corrosion inhibitor for mild steel in 1.0 M HCl and H 2 SO 4 environments HS Upadhya, SS Kshama, KR Vishwas, K Swamynathan, JR Choudhuri, ... Canadian Metallurgical Quarterly 64 (4), 2065-2079 , 2025 2025 Citations: 1