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

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– $$\hbox {C}_{48}$$ and Ti– $$\hbox {B}_{24}\hbox {N}_{24}$$ show catalytic activity towards ClO adsorption with low-barrier energies. Results displayed 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 chloride dioxide ( $$\hbox {ClO}_{2}$$ ) on Ti– $$\hbox {C}_{48}$$ and Ti– $$\hbox {B}_{24}\hbox {N}_{24}$$ . While, in the ER path, the first and second $$\hbox {ClO}_{2}$$ were separated, directly. Finally, the results proved that the Ti– $$\hbox {C}_{48}$$ and Ti– $$\hbox {B}_{24}\hbox {N}_{24}$$ show suitable catalytic abilities towards ClO oxidation via the ER path.