Kinetics of Al + H_2O reaction: Theoretical study

Sharipov A.; Titova N.; Starik A.

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Kinetics of Al + H_2O reaction: Theoretical study

机译：Al + H_2O反应动力学：理论研究

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Quantum chemical calculations were carried out to study the reaction of Al atom in the ground electronic state with H_2O molecule. Examination of the potential energy surface revealed that the Al + H_2O → AlO + H_2 reaction must be treated as a complex process involving two steps: Al + H_2O → AlOH + H and AlOH + H → AlO + H _2. Activation barriers for these elementary reaction channels were calculated at B3LYP/6-311+G(3df,2p), CBS-QB3, and G3 levels of theory, and appropriate rate constants were estimated by using a canonical variational theory. Theoretical analysis exhibited that the rate constant for the Al + H_2O → products reaction measured by McClean et al. must be associated with the Al + H_2O → AlOH + H reaction path only. The process of direct HAlOH formation was found to be negligible at a pressure smaller than 100 atm.

机译：进行了量子化学计算，以研究基电子态的铝原子与H_2O分子的反应。对势能表面的检查表明，必须将Al + H_2O→AlO + H_2反应视为涉及两个步骤的复杂过程：Al + H_2O→AlOH + H和AlOH + H→AlO + H _2。这些基本反应通道的激活势垒在B3LYP / 6-311 + G（3df，2p），CBS-QB3和G3的理论水平下计算，并使用规范变分理论估算适当的速率常数。理论分析表明，McClean等人测得的Al + H_2O→产物反应的速率常数是常数。必须仅与Al + H_2O→AlOH + H反应路径相关联。发现在小于100atm的压力下，直接形成HAlOH的过程可以忽略。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第17期|共6页
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Sharipov A.; Titova N.; Starik A.;
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Kinetics of Al + H_2O reaction: Theoretical study

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