Based on the experimental reports, Al-doping significantly increases the carbonaceous nanostructure sensitivity toward CO gas. Here, using B3LYP-gCP-D3 method, the Al-doping effect on the sensing properties of the hexa-peri-hexabenzocoronene (HBC) nanographene to CO gas is studied. The sensing response (S) was correlated to the HOMO-LUMO gap (E_g) of adsorbent, indicating a good agreement with the experiment. The pristine HBC physically adsorbs the CO gas with adsorption energy of −2.3 kcal/mol, causing no impact on its E_g and conductivity. The predicted S of HBC toward CO is 1.09, increased to 134.65 by the Al-doping. The Al atom catalyzes the reaction O₂ + 2CO → 2CO₂, passing through an energy barrier of 10.7 kcal/mol. This reaction in the origin of the conductivity changes because of the electron donation and back-donation process between the reactants and the surface. Finally, a short recovery time of 15.7 µs is predicted for Al-doped HBC-based sensor.

根据实验报告，Al掺杂显着提高了碳纳米结构对CO气体的敏感性。在这里，使用B3LYP-gCP-D3方法，研究了Al掺杂对六-周边-六苯并六氢呋喃（HBC）纳米石墨烯对CO气体的传感特性的影响。感测响应（S）与吸附剂的HOMO-LUMO间隙（E _g）相关，表明与实验吻合良好。原始HBC物理吸附CO气体的吸附能为-2.3 kcal / mol，对其E _g和电导率没有影响。HBC对CO的预测S为1.09，通过Al掺杂增加到134.65。Al原子催化反应O ₂  + 2CO→2CO ₂，通过10.7 kcal / mol的能垒。由于反应物和表面之间的电子给体和反给体过程，该反应在电导率的起点发生变化。最后，对于铝掺杂的基于HBC的传感器，预计将有15.7 µs的短恢复时间。