In this study, density functional theory (DFT) has been used to build armchair graphene nanoribbon (AGNR) gas sensor and study its capacity to detect carbon monoxide (CO), carbon dioxide (CO₂), and sulfur dioxide (SO₂) gases. The adsorption of these gases on AGNR was confirmed based on the adsorption energy (E_ads), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure. In order to improve the adsorption capacity, three different modified AGNR systems have been built. AGNR was first functionalized with epoxy (-O-) group (AGNR-O), then with hydroxyl (-OH) group (AGNR-OH), and finally with (-O-) along with (-OH) groups (AGNR-O-OH). Before modification, the adsorption energies have been found to be −0.260, −0.145, and −0.196 eV due to the adsorption of CO, CO₂, and SO₂, respectively. After modification, the adsorption energy increased remarkably to −0.538 and −0.767 eV for the cases of AGNR-O-OH-CO₂ and AGNR-O-OH-SO₂, respectively. Indicating that functionalizing the surface of AGNR can improve significantly its performance for the field of gas sensing.

在这项研究中，密度泛函理论（DFT）已用于构建扶手椅形石墨烯纳米带（AGNR）气体传感器，并研究了其检测一氧化碳（CO），二氧化碳（CO ₂）和二氧化硫（SO ₂）气体的能力。 。根据吸附能确定这些气体在AGNR上的吸附（E _ads），吸附距离（D），电荷转移（ΔQ），状态密度（DOS）和能带结构。为了提高吸附能力，已经建立了三种不同的改进的AGNR系统。首先用环氧基（-O-）（AGNR-O），然后用羟基（-OH）（AGNR-OH），最后用（-O-）和（-OH）基团（AGNR- O-OH）。改性之前，由于CO，CO ₂和SO ₂的吸附，吸附能分别为-0.260，-0.145和-0.196 eV 。改性后，对于AGNR-O-OH-CO ₂和AGNR-O-OH-SO ₂，吸附能显着增加至-0.538和-0.767 eV， 分别。表明功能化AGNR的表面可以显着改善其在气体传感领域的性能。