CO oxidation over BC₃ nanosheet: a theoretical study

ABSTRACT

Metal-free catalysts have attracted more attention due to their highly active in catalytic oxidation reactions. The electronic structure and catalytic property of BC₃ sheet are investigated by using first-principles calculations. It is found that the BC₃ sheet as the active surface can effectively regulate the adsorptive stability of reactive gases. Besides, the possible reaction processes for CO oxidation on the BC₃ sheet are comparably analysed through different reaction mechanisms, which include the Eley–Rideal (ER), Langmuir–Hinshelwood (LH) and termolecular Eley–Rideal (TER). In the CO oxidation reactions, the decomposition of O₂ molecule as the starting state (0.40 eV) is an energetically more favourable process than those of other processes, the Eley–Rideal (ER) reactions (2O_ads+2CO→CO₂) are more prone to take place with lower energy barriers (< 0.20 eV) on the BC₃ sheet. These results provide an important guidance on exploring the highly efficiency metal-free catalyst for CO oxidation.

GRAPHICAL ABSTRACT

KEYWORDS:

• Graphene-like BC₃
• electronic structure
• CO oxidation
• reaction process

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant number U1404109], [grant number 11504334], [grant number 11881240254], [grant number 61674053]; Natural Science Foundation of Henan Province [grant number 162300410325]; the key Young Teachers of Henan Province [grant number 2017GGJS179]; Program for Science & Technology Innovation Talents in Universities of Henan Province [grant number 18HASTIT030]; Aid program for Science and Technology Innovative Research Team of Zhengzhou Normal University.