Mn/Ti layered double hydroxide: an investigation into the structure and electron transport through combinatorial experimental and theoretical approaches

Abstract

Layered double hydroxides (LDH) also known as hydrotalcite-like compounds that represent a broad class of lamellar basic inorganic compound possessing high capacity for anion intercalation. In this work, Mn/Ti LDH has been synthesized through a single step hydrothermal route using commercially available Mn(NO3)2.4H2O, TiCl4 and urea for investigation into the morphological and electron transport properties. The structural aspects and electron transport within the Mn/Ti LDH, has been investigated through a combinatorial approach of co-relating the experimental results with theoretical studies. The data mined crystal structure of the material, has been presented after comparison of the experimental XRD with the data mined XRD parameters. The characterizations suggest the material to possess crystallinity, layered structure, hexagonal morphology, good potentiodynamic electrochemical response, narrow multiple direct band gaps. The multiple narrow band gaps and electron transport properties could be evident through the UV-visible DRS and cyclic voltammetry analyses of the material. In order to theoretically establish electron transport, the experimental values of band gaps and ξ-potential results have been incorporated into the expression for the conduction-band energy (Ec) for generating the density patterns of the LDH through Monte Carlo simulations. Fermi–Dirac statistics presented the probability of transfer of electrons from VB to CB at different temperatures and for given energies for Mn/Ti LDH material. This work emphasized on the methodological advances associated with the structural and electron transport aspects of Mn/Ti LDH.