Department Of Physics

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    Gold�Hydrogen Analogy in Small�Sized Hydrogen�Doped Gold Clusters Revisited
    (John Wiley and Sons Inc, 2022-07-12T00:00:00) Megha; Mondal, Krishnakanta; Ghanty, Tapan K.; Banerjee, Arup
    The analogy between gold and hydrogen is a subject of long-standing debate. In the present work, we examine the validity of the gold-hydrogen analogy in a series of small-sized H-doped gold clusters, Aun?1H with n varying between 2 and 10 and also investigate its dependence on the cluster size. Keeping in mind the importance of the role of structures, we make use of the genetic algorithm coupled with a density functional theory based method to exhaustively search and identify the energetically low-lying structures of each of the H-doped gold clusters. These lower energy structures of H-doped and pristine gold clusters are then employed to carry out the calculations of their electronic properties, stability analysis as well as their reactivity towards the adsorption and activation of CO and O2 molecules. Our study shows that in line with the gold-hydrogen analogy, both electronic properties and the adsorption/activation characteristics of H-doped gold clusters remain very similar to those of pristine gold clusters. � 2022 Wiley-VCH GmbH.
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    Synergistically modified WS2@PANI binary nanocomposite-based all-solid-state symmetric supercapacitor with high energy density
    (Royal Society of Chemistry, 2022-03-09T00:00:00) Iqbal, Muzahir; Saykar, Nilesh G.; Alegaonkar, Prashant S.; Mahapatra, Santosh K.
    The rapid development of intelligent, wearable, compact electronic equipment has triggered the need for durable, flexible, and lightweight portable energy storage devices. Nanomaterials that are capable of delivering the high specific power density and commensurate energy density are potential candidate for realizing such devices. Herein, we report the facile synthesis of a binary nanocomposite WS2@PANI by utilizing hydrothermal and physical blending techniques to assess it as an electrode material for high-performance supercapacitors. The nanocomposite electrode delivered specific capacitance >335 F g?1 @ 10 mV s?1 (two-electrode), achieving energy and power densities of ?80 W h kg?1 and ?800 W kg?1, respectively, with capacitance retention of 83% even after 5000 charge-discharge cycles @ 10 A g?1, all of which are superior to the WS2 electrode. Dunns model quantifies capacitive and intercalative contributions that showed the cumulative effect of both to realize a robust, cost-effective, and energy-efficient device. The strategically incorporated PANI broadened the electrochemical window and the device's overall performance, resulting in high specific energy density. We demonstrated that our all-solid-state symmetric supercapacitor could be used to illuminate a light-emitting diode and drive a rotary motor. We believe that our WS2@PANI binary nanocomposite will be a potential candidate for energy storage devices. � 2022 The Royal Society of Chemistry