In the present work, the surface chemistry of reduced graphene oxide, modified with hydrocarbon, hydroxyl, aldehyde and carboxyl groups is studied by means of computational chemistry. The simulations by ab-initio molecular dynamics show that the reactions depend on the proximity of chemical groups and possibilities for H-atom transfer and gas evolution. Defects in close proximity can also promote certain reactions, especially in case of good leaving groups as products (CO₂, H₂O, CH₃OH, CO). Parts of the surface, rich in sp² carbon atoms (i.e. regular graphene surface) can significantly decrease the scission energy of CC bonds from the leaving groups, compared to gas phase ethane molecule or to the corresponding CC- bonds located at the edge (or defect) of the two-dimensional carbon material. This effect is caused by the unpaired electron, formed after bond dissociation, joining the global π system and restoring of the regular graphene structure. Decarboxylation reactions are found to be energetically favorable at both edge and surface. Generally, reactions at the edge are found to be disfavored energetically if they involve the participation of a C atom from the surface of the two-dimensional carbon material.

在目前的工作中，通过计算化学研究了用烃、羟基、醛和羧基改性的还原氧化石墨烯的表面化学。ab-initio 分子动力学模拟表明，反应取决于化学基团的接近程度以及 H 原子转移和气体逸出的可能性。靠近的缺陷也会促进某些反应，特别是在良好的离去基团作为产物（CO ₂、H ₂ O、CH ₃ OH、CO）的情况下。与气相乙烷分子或相应的 C 相比，富含 sp ²碳原子的表面部分（即规则石墨烯表面）可以显着降低离去基团C C 键的断裂能C-键位于二维碳材料的边缘（或缺陷）。这种效应是由键解离后形成的未配对电子引起的，加入全局 π 系统并恢复规则的石墨烯结构。发现脱羧反应在边缘和表面都在能量上有利。通常，如果边缘反应涉及来自二维碳材料表面的 C 原子的参与，则发现它们在能量上是不利的。