In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N₂O and O₂) using density functional theory (DFT) calculation. We found that DOMM on CoN₃-G utilizing the N₂O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN₃-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO₂ and H₂O due to the required low activation barriers. Moreover, the adsorption behaviors of CH_x (x = 0–4) species and dehydrogenation of CH_x (x = 1–4) species on CoN₃-G are investigated. We concluded that CoN₃-G can be used as an efficient catalyst for DOMM and N₂O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices.

在这项工作中，研究了氮掺杂到共掺杂单空位（Co-SV-G）和双空位石墨烯薄片（Co-dV-G）中的效果，并比较了将甲烷直接氧化为甲醇（DOMM）的效果。 ）使用密度泛函理论（DFT）计算采用两种不同的氧化剂（N ₂ O和O ₂）。我们发现利用N ₂ O分子作为氧供体的CoN ₃ -G上的DOMM通过低活化能的两步反应进行。此外，我们发现尽管CoN ₃ -G可能是甲烷转化的良好催化剂，但它也可以催化甲醇氧化为CO ₂和H ₂由于所需的低激活势垒而为O。此外，还研究了CH _x（x = 0–4）物种的吸附行为和CH _x（x = 1–4）物种在CoN ₃ -G上的脱氢作用。我们得出的结论是，CoN ₃ -G可用作环境条件下DOMM和N ₂ O还原的有效催化剂，可作为在能源相关设备中制造有效C / N催化剂的指南。