▎ 摘　　要

In heterogeneous catalysis, the LH (Langmuir Hinshelwood) mechanism is more efficient and recommended over any other mechanism adopted for CO oxidation. However, the LH mechanism over a carbon surface is a challenge and is paused to be applied to any carbon surface in practical application. In this work, we carried out density functional theory to study how the incorporation of nitrogen, boron atom (C-*N, C-*B) and co-doping on graphene nanoribbons can modify the catalytic activity of the surface and the preference between ER (Eley-Ridel) and LH mechanism is explored. Boron plays a crucial role in the adsorption of both CO and O2, whereas nitrogen doping can only activate O2 molecule through altering the triplet ground state. Considering the activation energy for the first CO2 formation and CO binding strength, we have defined a window to identify the operation of the LH mechanism in the catalysis. 3B edge doped AGNR (armchair graphene nanoribbon doped with three boron atoms at its edge) is identified as an active catalyst for the CO oxidation through the LH mechanism, with the SA (Sabatier activity) and TOF (turnover frequency) values of 0.90 and 2.47, respectively. This approach will help to search for metal-free catalysts for the CO oxidation with the efficient LH mechanism.