Potential of cobalt-doped nanocages (Co–B36N36 and Co–C72) for SO oxidation (SO + ½ O2 → SO2): computational investigation

Abstract

In this study, the oxidation of sulfur monoxide (SO) on surfaces of Co–carbon (Co–C72) nanocage and Co–boron nitride (Co–B36N36) nanocage is examined. Co–C72 and Co–B36N36 can oxidize the SO through the Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) mechanisms. The SO by very low barrier energies is joined on surfaces of Co–C72 and Co–B36N36. The Co-surface-OSOO* structures in the ER path are more stable than Co-surface-OSOO* structures in the LH path ca 0.08 and 0.10 eV, respectively. In the LH path, the SO2 molecule is released, while in the ER path, two SO2 molecules are separated. Results show that Co–C72 and Co–B36N36 have high catalytic activity for SO oxidation. Finally, the Co–C72 and Co–B36N36 nanocages are proposed as highly efficient nano-catalysts for the oxidation of SO.