Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide

It is clear that finding a good catalyst capable of oxidizing the toxic CO molecule is significant. In this work, the CO oxidation reaction by molecular O 2 on pristine and doped aluminum carbide (AlC) with B, N, and P has been investigated with the help of density functional theory calculations (DFT). Both Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) mechanisms have been considered on pristine and doped aluminum carbide (AlC). The carbon monoxide oxidation reaction on pristine and doped aluminum carbide (AlC) is carried out through the following steps: 1) CO + O 2 → CO 2 + O ads and 2) CO + O ads → CO 2 , both of which follow Langmuir–Hinshelwood (LH) mechanism. The results show that the pristine aluminum carbide (AlC) monolayer can be an efficient catalyst for carbon monoxide oxidation at room temperature.