We have employed Lattice Kinetic Monte Carlo (LKMC) technique to understand the kinetics of formation, as well as the spatial and size distributions of oxide nanoclusters in bcc Fe . The basic energy parameters for the LKMC were obtained from ab initio calculations. At 1050 K, we observed formation of ~ 2 nm nanoclusters highly enriched with Y and O . Ti is found to refine the size of nanoclusters, which is in accord with available experimental results.

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The nature of metal-oxygen (M-O) bonds in Y 2 Ti 2 O 7 and Y 2 TiO 5 is studied using electron energy loss spectroscopy (EELS) and density functional theory (DFT) calculations. The samples are synthesized by the conventional solid state reaction route and characterized with EELS. For both the oxides (Y 2 Ti 2 O 7 and Y 2 TiO 5 ), the crystal field splitting in Ti 3d orbital is manifested in the pre-edge features of the O K edge, which is an outcome of the covalent mixing of the metal 3d and oxygen 2p orbitals. Further, the intensities of pre-edge features are weak in Y 2 TiO 5 which implies that the metal-oxygen (M-O) bonds are highly ionic in nature. The calculated electronic charge densities confirm our experimental observation. ß 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 2 Experimental and computational methods 2.1 Synthesis and characterization The powder samples of Y 2 Ti 2 O 7 and Y 2 TiO 5 are synthesized by the conventional solid state reaction route from the precursor materials Y 2 O 3 and TiO 2 . The stoichiometric mixture of the precursor materials for Y 2 Ti 2 O 7 was calcined at 1,250 8C in air for 48 h [8] and the mixture for Y 2 TiO 5 was calcined at 1,500 8C in air for 24 h [9]. The phase formation is confirmed by the powder X-ray diffraction (XRD) measurements using STOE X-ray diffractometer with Cu-K a radiation.

Reduction of plastic wastes in the environment and solving the energy demands from renewable sources are two important challenging tasks of this century. Modern day lives are highly entangled with polymers, however handling the huge wastes from plastics is also a serious concern. Translating the plastic wastes to useful products such as graphene can be an alternative for nonbiodegradable polymer wastes. Efficient energy storage devices, for instance, batteries are required for storing the renewable energies. With the aim of regulating these issues, we report, for the first time, the preparation of high energy cathode materials from the nanocomposites (NCs) having polyaniline (PANI), waste‐derived graphene (WDG) derived from plastic waste and sulfur (S) for Li–S battery applications. We compare the electrochemical properties of cathodes derived from WDG/S and WDG/PANI/S in Li–S batteries. The specific discharge capacity of WDG/PANI/S at 0.1 C was obtained to be 880 mAhg−1 normalized to sulfur mass at 1st cycle, 472 mAhg−1 at 100th cycle, and 400 mAhg−1 at 160th cycle. The rate capability is also found to be good at C‐rates less than 0.5 C. We found that WDG/PANI/S showed decent electrochemical properties when compared with the reference sample, WDG/S at similar sulfur loading without PANI modification.