DFT calculations are performed to investigate the catalytic activity of Ti-doped graphene nanoflake (Ti-GNF) in oxidation of ethylene to ethylene oxide by NO molecules. According to our results, this reaction proceeds in three steps. At first, two NO molecules are adsorbed on Ti-GNF in the dimer form and the reaction starts with the dissociation of (NO)₂ into N₂O and O_ads species. Next, ethylene is oxidized to ethyleneoxy intermediate by O_ads. Finally, the cyclization of ethyleneoxy results the ethylene oxide as a desirable product. The activation energies suggest that Ti-GNF is an efficient catalyst for the epoxidation of ethylene by NO.

中文翻译：

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DFT研究在NO分子存在下Ti掺杂石墨烯纳米片上乙烯催化环氧化

进行DFT计算以研究Ti掺杂的石墨烯纳米片（Ti-GNF）在NO分子将乙烯氧化为环氧乙烷中的催化活性。根据我们的结果，该反应分三个步骤进行。首先，两个NO分子以二聚体形式吸附在Ti-GNF上，并且反应从（NO）₂分解为N ₂ O和O _ads物种开始。接下来，通过O _ads将乙烯氧化为亚乙基氧基中间体。最后，环氧乙烷的环化产生环氧乙烷，其为所需产物。活化能表明，Ti-GNF是乙烯被NO环氧化的有效催化剂。