• Titanium-doped carbon and boron nitride nanocages (Ti–C$_{48}$ and Ti–B$_{24}$N$_{24}$) as catalysts for ClO $+$ 1/2O$_2$ $\to$ ClO$_2$ reaction: theoretical study

    • Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • Keywords


      Nanocage; catalyst; mechanism; nanostructure; titanium; DFT.

    • Abstract


      The performances of Ti-doped carbon and boron nitride nanocages towards chloride monoxide (ClO) oxidation were examined. Details of mechanisms of oxidation of ClO on Ti-doped carbon and boron nitride nanocages were examined. Ti atoms of Ti–C$_{48}$ and Ti–B$_{24}$N$_{24}$ show catalytic activity towards ClO adsorption with low-barrier energies. Resultsdisplayed that the Ti-doped carbon and boron nitride nanocages oxidized ClO by the mechanisms of Eley–Rideal (ER) and Langmuir–Hinshelwood (LH). Catalytic activities in the LH path were limited by irremediable adsorption of chloridedioxide (ClO$_2$) on Ti–C$_{48}$ and Ti–B$_{24}$N$_{24}$.While, in the ER path, the first and second ClO$_2$ were separated, directly. Finally,the results proved that the Ti–C$_{48}$ and Ti–B$_{24}$N$_{24}$ show suitable catalytic abilities towards ClO oxidation via the ER path.

    • Author Affiliations



      1. College of Chemistry and Chemical Engineering, Mudanjiang Normal University, Mudanjiang 157000, People’s Republic of China
      2. College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, People’s Republic of China
      3. Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, Iran
    • Dates

  • Bulletin of Materials Science | News

    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.