Department Of Physics
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Item Synergistic improvement in electrochemical performance of Cr-doped MoS2/CuCo2S4 binary composite for hybrid supercapacitors(Elsevier Ltd, 2023-10-31T00:00:00) Kour, Pawanpreet; Kour, Simran; Deeksha; Sharma, A.L.; Yadav, KamleshThe synergistic effect of transition metal doping and composite formation can be imperative to improve the limited conductivity and inferior cyclic stability of MoS2 for supercapacitors. In this work, firstly, the impact of Cr-doping on the electrochemical activity of MoS2 has been discussed. Afterwards, the optimized Cr-doped MoS2 (CrMS-5) sample has been combined with CuCo2S4 (CCS) to further enhance its charge storage ability and cyclic stability. The CrMS-5/CCS composite delivers tremendous electrochemical activity as an electrode with a specific capacity of approximately 1324.08 C g?1 at 4 A g?1. The outstanding performance of the doped binary composite is on account of the synergism between doping and composite formation that results in increased conductivity and numerous redox active sites for charge storage. Furthermore, a symmetric supercapacitor device (SSC) has been fabricated using a CrMS-5/CCS electrode. It attains a high energy density of 46.63 Wh kg?1 corresponding to 1 kW kg?1 of power and exhibits remarkable cyclic stability of 81% for up to 5,000 cycles. The device illuminates a star-shaped LED panel of 12 red LEDs for 30 min. Thus, the above outcomes demonstrate the superiority of the doped MoS2-based composites for high-energy symmetric supercapacitors. � 2023 Elsevier LtdItem Recent advances in 2D anode materials for Na-ion batteries from a theoretical perspective(Taylor and Francis Ltd., 2023-11-02T00:00:00) Verma, Nidhi; Jamdagni, Pooja; Kumar, Ashok; Srivastava, Sunita; Tankeshwar, K.Na-ion batteries (SIBs) are a promising replacement for lithium-ion batteries (LIBs) for low-cost and large-scale energy storage systems in the forthcoming years after additional in-depth examination and investigation. A significant part of the development of innovative anode materials and their in-depth understanding has come through simulations. Ab initio simulations based on density functional theory (DFT) have been proven to be a reliable, efficient, and cost-effective way to design new anode materials for SIBs. As a result of the identification of graphene, researchers and scientists were influenced to create new two-dimensional (2D) materials. On account of their distinctive physical and chemical properties, the broad expanse of surface, innovative electronic features, and charging ability of 2D materials attract much attention. Many of these characteristics are significant prerequisites for using anodes in batteries. Herein, based on recent research progress, we have reviewed the structures and electrochemical properties of 2D materials as anode for Na-ion batteries from a theoretical perspective. The effective methodologies for high-performance anode materials are provided based on the substantial literature and theoretical studies. Added to that, we have also explored the various techniques such as heterostructure, doping, defect- and strain-engineering of 2D materials for the improvement of the performance of these materials as anodes for SIBs. � 2023 Taylor & Francis Group, LLC.Item The Curie temperature: a key playmaker in self-regulated temperature hyperthermia(Royal Society of Chemistry, 2023-11-13T00:00:00) Niraula, Gopal; Wu, Chengwei; Yu, Xiaogang; Malik, Sonia; Verma, Dalip Singh; Yang, Rengpeng; Zhao, Boxiong; Ding, Shuaiwen; Zhang, Wei; Sharma, Surender KumarThe Curie temperature is an important thermo-characteristic of magnetic materials, which causes a phase transition from ferromagnetic to paramagnetic by changing the spontaneous re-arrangement of their spins (intrinsic magnetic mechanism) due to an increase in temperature. The self-control-temperature (SCT) leads to the conversion of ferro/ferrimagnetic materials to paramagnetic materials, which can extend the temperature-based applications of these materials from industrial nanotechnology to the biomedical field. In this case, magnetic induction hyperthermia (MIH) with self-control-temperature has been proposed as a physical thermo-therapeutic method for killing cancer tumors in a biologically safe environment. Specifically, the thermal source of MIH is magnetic nanoparticles (MNPs), and thus their biocompatibility and Curie temperature are two important properties, where the former is required for their clinical application, while the latter acts as a switch to automatically control the temperature of MIH. In this review, we focus on the Curie temperature of magnetic materials and provide a complete overview beginning with basic magnetism and its inevitable relation with Curie's law, theoretical prediction and experimental measurement of the Curie temperature. Furthermore, we discuss the significance, evolution from different types of alloys to ferrites and impact of the shape, size, and concentration of particles on the Curie temperature considering the proposed SCT-based MIH together with their biocompatibility. Also, we highlight the thermal efficiency of MNPs in destroying tumor cells and the significance of a low Curie temperature. Finally, the challenges, concluding remarks, and future perspectives in promoting self-control-temperature based MIH to clinical application are discussed. � 2023 The Royal Society of Chemistry.Item Effects of Dy3+-doping on the band-gap widening and formation of mixed cubic and monoclinic phases of Sm2O3 nanoparticles(Springer Science and Business Media Deutschland GmbH, 2023-10-30T00:00:00) Sain, Rachana; Roy, Ayan; Kumar, Ajay; Anu; Deeksha; Kour, Pawanpreet; Singh, Ravi Pratap; Yadav, KamleshWe synthesized Sm2?xDyxO3 (where X = 0.00, 0.03, 0.06, 0.09, and 0.12) nanoparticles using a co-precipitation method and investigated their structural and optical properties. X-ray diffraction (XRD) results reveal that Dy3+-doping in Sm2O3 nanoparticles leads to the formation of a monoclinic polymorphic phase along with the cubic phase of Sm2O3 and its fraction increases with increasing Dy3+-doping concentration. The substitution of Dy3+ at the Sm3+ site converts the cubic Sm2O3 unit cells into distorted monoclinic Sm2?XDyXO3 unit cells. The average crystallite and nanoparticle sizes decrease with increasing Dy3+-doping concentration. Dy3+-ions act as particle size inhibitors, which is attributed to an increase in the segregation of Dy3+-dopant ions at the surface of the nanoparticles with increasing Dy3+-doping content. The peak appearing at 851�cm?1 in the Fourier transform infrared spectroscopy (FTIR) spectra confirms the formation of Sm2O3. Widening of the band gap (Eg) above the band gap of pure cubic Sm2O3 with Dy3+-doping concentration has been observed for X > 0.06, which is due to the Moss-Burstein and quantum size effects. � 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.Item NiO and magnetic CuFe2O4-based composite electrocatalyst for enhanced oxygen evolution reaction(Springer Science and Business Media Deutschland GmbH, 2023-09-13T00:00:00) BaQais, Amal; Shariq, Mohammad; Almutib, Eman; Al-Qasmi, Noha; Azooz, R.E.; Ali, Syed Kashif; Hassan, K.F.; Iqbal, MuzahirThe biggest concerns confronting the modern world are the depletion of nonrenewable energy sources and rising global temperatures. The use of O2 as an alternative energy source offers a potential answer to these problems. Low-cost electrocatalysts are growing approach for electrocatalytic water splitting, such as oxygen evolution reaction (OER). Oxygen evolution reactions are tremendously well-catalyzed by inexpensive transition metal oxide-based nanostructures. Here, we present a new composite NiO/CuFe2O4 nanostructure and further investigate its potential for electrocatalytic OER applications. Microscopic and spectroscopic methods such as FE-SEM, XRD, XPS, and FTIR were utilized to explore the morphology and structural characteristics of the electrocatalyst. The composite NiO/CuFe2O4 catalyst demonstrates excellent electrochemical OER accomplishment with the overpotential of 297�mV for an alkaline medium to acquire the current density of 10�mA/cm2 and a low Tafel slope of 63�mV/dec?1 to confirm the faster reaction of the composite catalyst. The synergism between the metal ions Ni, Cu, and Fe makes the composite catalyst more efficient in its catalytic activity so; the as-prepared structure demonstrates higher electrocatalytic OER execution with cyclic stability and durability than its pristine constituents. The results show that the NiO/CuFe2O4 composite has the potential to act as an electrocatalyst for the splitting of water. � 2023, The Author(s), under exclusive licence to Societ� Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature.Item Electrochemical performance investigation of different shaped transition metal diselenide materials based symmetric supercapacitor with theoretical investigation(Elsevier B.V., 2023-10-11T00:00:00) Tanwar, Shweta; Singh, Nirbhay; Vijayan, Ariya K.; Sharma, A.L.Transition metal diselenide-based electrodes for hybrid symmetric supercapacitors appear as trending materials. Thereby in this paper, we report the preparation of different-shaped transition metal diselenides using a single-step hydrothermal route. The impact of the different morphology of the prepared transition metal diselenide material has been studied on their electrochemical performance. The nanoflower-shaped MoSe2 material was observed to deliver the highest electrochemical result than nanoneedles and nanospheres shape of CoSe2 and NiSe2 material respectively. The highest specific capacitance delivered by the MoSe2 material-based symmetric supercapacitor was 154 F g?1 at 10 mV s?1. It also exhibits a maximum energy density of 17 Wh kg?1 with 1267 W kg?1 power density. Further, the MoSe2-based symmetric supercapacitor has been utilized to burn different colors of light-emitting diodes along with a panel of 26 LEDs of red color. To make the working of the symmetric supercapacitor (MoSe2-based) easier to understand for the readers we have proposed a mechanism of charge storage associated with it. Additionally, the experimental finding has been supported by investigating the structural and electronic properties of MoSe2, CoSe2, and NiSe2 via density functional theory calculation. � 2023Item Anisotropic short-range attractions precisely model branched erythrocyte aggregates(Royal Society of Chemistry, 2023-10-17T00:00:00) Yadav, Megha; Vanshika, None; Singh, ChamkorHomogeneous suspensions of red blood cells (RBCs or erythrocytes) in blood plasma are unstable in the absence of driving forces and form elongated stacks, called rouleaux. These erythrocyte aggregates are often branched porous networks - a feature that existing red blood cell aggregation models and simulations fail to predict exactly. Here we establish that alignment-dependent attractive forces in a system of dimers can precisely generate branched structures similar to RBC aggregates observed under a microscope. Our simulations consistently predict that the growth rate of typical mean rouleau size remains sub-linear - a hallmark from past studies - which we also confirm by deriving a reaction kernel taking into account appropriate collision cross-section, approach velocities, and an area-dependent sticking probability. The system exhibits unique features such as the existence of percolated and/or single giant cluster states, multiple coexisting mass-size scalings, and transition to a branched phase upon fine-tuning of model parameters. Upon decreasing the depletion thickness we find that the percolation threshold increases but the morphology of the structures opens up towards an increased degree of branching. Remarkably the system self-organizes to produce a universal power-law size distribution scaling irrespective of the model parameters. � 2023 The Royal Society of Chemistry.Item Theoretical investigation of quantum capacitance of Co-doped ?-MnO2 for supercapacitor applications using density functional theory(Royal Society of Chemistry, 2023-09-07T00:00:00) Vijayan, Ariya K.; Sreehari, M.S.; Kour, Simran; Dastider, Saptarshi Ghosh; Mondal, Krishnakanta; Sharma, A.L.The rapid depletion of fossil fuels and ever-growing energy demand have led to a search for renewable clean energy sources. The storage of renewable energy calls for immediate attention to the fabrication of efficient energy storage devices like supercapacitors (SCs). As an electrode material for SCs, MnO2 has gained wide research interest because of its high theoretical capacitance, variable oxidation state, vast abundance, and low cost. However, the low electric conductivity of MnO2 limits its practical application. The conductivity of MnO2 can be enhanced by tuning the electronic states through substitution doping with cobalt. In the present work, first principles analysis based on density functional theory (DFT) has been used to examine the quantum capacitance (CQC) and surface charge (Q) of Co-doped MnO2. Doping enhanced the structural stability, electrical conductivity, potential window, and quantum capacitance of ?-MnO2. The shortened band gap and localized states near the Fermi level improve the CQC of ?-MnO2. For the narrow potential range (?0.4 to 0.4 V), the CQC is observed to increase with doping concentration. The highest CQC value at +0.4 V is observed to be 2412.59 ?F cm?2 for Mn6Co2O16 (25% doping), five times higher than that of pristine MnO2 (471.18 ?F cm?2). Mn6Co2O16 also exhibits better CQC and �Q� at higher positive bias. Hence, it can be used as an anode material for asymmetric supercapacitors. All these results suggest better capacitive performance of Co-doped ?-MnO2 for aqueous SCs and as an anode material for asymmetric supercapacitors. � 2023 The Royal Society of Chemistry.Item Thermophysical Assessments on Self-Assembled Tellurium Nanostructures(American Chemical Society, 2023-09-01T00:00:00) Sudheer, Manjima; Rani, Pinki; Patole, Shashikant P.; Alegaonkar, Prashant S.Thermal properties of self-assembled nanostructures are of great importance to explain the structural phase transformation phenomenon. We report on the thermophysical assessments on tellurium nanostructures (TeN) that have been prepared using a facile wet-chemical technique by admixing precursor sodium telluride (Na2TeO3) and sodium molybdate (Na2MoO4) catalysts in hydrazine hydrate solution and heated at 120 �C, over 5-7 h. The extracted products (interval: 0.5 h) were subjected to a number of spectro-microscopic techniques including thermal measurements. Under identical growth conditions, the morphology of TeN was found to be transformed from Te nanotube (TT) to Te nanoflake (TF) at 6 h. Analysis revealed that Mo participated actively during 6 h of growth time, thereby making bonds with oxygen and the Te host lattice. At the vicinity of the phase transformation, Mo acquired an interstitial position in the hexagonal motif due to enhancement in catalytic efficiency that led to the formation of MoO2- moieties, which transiently reacted with host lattices resulting in surface charging of the tubes. This, in turn, created the coalescing effect with neighboring colloidal tubes through the van der Waals interaction. Thermal properties such as thermal conductivity, effusivity, diffusivity, and specific heat studied for TeN showed prominent surface effects. The increased surface area and enhanced amount of polycrystallinity resulted in unprecedently low thermal properties of TF due to severe phonon confinement. � 2023 American Chemical Society.Item Preparation and Energy Storage Assessment of Ti3C2 2d MXene and Its Possible Thinning Mechanism(Springer Nature, 2023-09-07T00:00:00) Singh, Diya; Rani, Pinki; Biswas, Sayani; Alegaonkar, Prashant S.Since after its discovery, MXene has captivated the focus of many researchers. In this work, we report on the low-temperature synthesis of Ti3AlC2 MAX phase at 800�? and its further etching to obtain Ti3C2 MXene. Initially, titanium (Ti), aluminium (Al), and graphite (C) precursors were taken in an appropriate volume proportion and add-mixed and grounded well via molten salt technique (Galvin et al. in J Eur Ceram Soc 38, 2018 [1]). The characterizations performed on powder such as FTIR, XRD, UV�Visible, SEM, and EDS confirmed Ti3AlC2 MAX phase. The MAX phase was subjected to the acid treatment (HF, concentration 40%) for ~ 80�h. The synthesized MXene was separated and investigated using FTIR, XRD, UV�Visible, SEM, and EDS techniques. The MXene was further employed to microwave treatment over the temperature 300�420�K at a discharge of power 120 W for 1�h. Analysis revealed that thickness of Ti3C2 layers is observed to be decreased with microwave treatment which can be a possible mechanism to obtain MXene quantum dots. In electrochemical analysis, specific capacitance for two electrode MXene@300�K and @400�K is reported to be 15 and 10�F/g, respectively, showing resistive nature of capacitance coupling for MXene. Analysis of electrochemical impedance spectroscopy together with bode showed the surface passivation effect of MXene layers to achieve different charge dynamics in both the systems. � 2023, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.