One of the encouraging processes to protect the environment is the catalytic conversion of N₂O and other harmful greenhouse gases. Employing heteroatom dopants into the Graphene structure for this conversion is an attractive technique owing to its relatively low price and the very low destructive impacts. DFT was applied to explore fundamental and principal reactions of N₂O adsorption and dissociation over the Silicon-embedded Graphene catalyst to contribute to the search for green catalysts in the conversion of toxic gases into less harmful ones. Forming a surface peroxy group O₂²⁻, N₂O bond cleavage and oxygen atom transfer were theoretically investigated. It is found that the N₂O molecule requires +0.52, +0.88 and + 0.4 eV of activation energies through mentioned three reactions, respectively, to adsorb and decompose to N₂ and O₂. The parallel, lying-atop-011 and flat were stable forms with adsorption energies of −0.20 (−4.65), −0.19 (−4.53) and −0.18 (−4.46) and −0.19 eV (−4.53 kcal/mol), respectively. The achieved outcomes reveal that Silicon-embedded Graphene has a high potential to be used as a more efficient and green catalyst for the catalytic conversion of the air polluting gases in comparison to the Selenium-doped Graphene, Fe⁺, Manganese-embedded Graphene and Magnesium oxide (MgO) catalysts.

保护环境的一项令人鼓舞的过程是N ₂ O和其他有害温室气体的催化转化。由于其相对较低的价格和极低的破坏性影响，在石墨烯结构中采用杂原子掺杂剂进行转化是一种有吸引力的技术。DFT被用于探索在嵌入硅的石墨烯催化剂上N ₂ O吸附和解离的基本反应和主要反应，从而有助于在将有毒气体转化为危害较小的气体方面寻找绿色催化剂。从理论上研究了形成表面过氧基团O ₂ ^2-，N ₂ O键的裂解和氧原子转移。发现N ₂O分子通过上述三个反应分别需要+ 0.52，+ 0.88和+0.4 eV的活化能来吸附和分解为N ₂和O ₂。平行的，顶上的-011和平坦的是稳定形式，其吸附能分别为-0.20（-4.65），-0.19（-4.53）和-0.18（-4.46）和-0.19 eV（-4.53 kcal / mol）。 。与硒掺杂的石墨烯，Fe ⁺，锰掺杂的石墨烯和镁相比，嵌入硅的石墨烯具有较高的潜力，可被用作更高效和绿色的催化剂来催化空气污染气体的转化。氧化物（MgO）催化剂。