▎ 摘　　要

We investigated the sensitivity and reactivity of open edge zigzag and armchair graphene slabs toward CO2 gas, using density functional theory calculations. Different levels of theory (B3LYP, omega B97xD, and Minnesota 06 functionals) and basis sets were employed. The results reproduce and explain the electrical behavior which has been observed experimentally from the graphene upon the exposure to the CO2 gas. We found that, unlike the pristine graphene, the open edge graphene layers may be promising chemical sensor for the CO2 detection in agreement with the experimental results. Zigzag edges are more sensitive and reactive than the armchair types. (C) 2016 Elsevier Ltd. All rights reserved.