▎ 摘　　要

We performed a systematic study of carbon monoxide oxidation on the nitrogen-doped penta-graphene by utilizing spin-polarized density functional theory calculations. The possible reaction pathways via both Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms were illustrated. The results manifest that the nitrogen-doped penta-graphene displays very high catalytic activity and is more competitive with many metal-based and carbon-based catalysts for low-temperature CO oxidation by reason of the very small energy barrier of the rate-limiting step (there is no activation energy for the ER mechanism and only 0.33 eV for the LH mechanism). This study opens a new avenue for the design of 2-D graphene-based materials and provides valuable clues for developing catalytic activity carbon materials for low-temperature CO oxidations. (C) 2018 Elsevier Ltd. All rights reserved.