• 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

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    • 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

       

      CHAO SUI1 ZHIPING ZHANG2 XUE CAI1 QI ZHOU1 MEYSAM NAJAFI3

      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
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