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Potential energy surfaces for the Al+O_2 reaction

机译:Al + O_2反应的势能面

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We present a systematic multiconfigurational study of the lowest two doublet potential energy surfaces of atomic aluminum with molecular oxygen. the most likely products, AlO and AlO_2, are expected to figure prominently in subsequent reactions to form Al_2O_3. The main reaction pathways on both surfaces invariably lead to the formation of cyclic AlO_2, possibly followed by summarization to the lower-energy linear AlO_2 isomer. a reaction path leading from Al+O_2 directly to AlO+O was not located. However, both AlO_2 isomers can dissociate to AlO+O with no barrier beyond endothermicity. There is also no barrier for the reaction of AlO_2 with AlO to form Al_2O_3, and this reaction is highly exothermic.
机译:我们目前对原子铝与分子氧的最低两个双重态势能面进行系统的多构型研究。预计最可能的产物AlO和AlO_2在随后的反应中会显着地形成Al_2O_3。在两个表面上的主要反应路径总是导致形成环状AlO_2,然后可能总结为较低能量的线性AlO_2异构体。没有找到从Al + O_2直接通向AlO + O的反应路径。但是,两种AlO_2异构体都可以离解为AlO + O,并且没有吸热的障碍。 AlO_2与AlO形成Al_2O_3的反应也没有任何障碍,并且该反应是高度放热的。

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