Theoretical Study on Reaction Mechanism of Aluminum-Water System
Theoretical Study on Reaction Mechanism of Aluminum-Water System作者机构：Department of Chemical Physics University of Science and Technology of China Hefei 230026 China School of Metallurgy and Resources Anhui University of Technology Maanshan 243002 China
出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)
年 卷 期：2008年第21卷第3期
页 面：245-249页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
基 金：This work was supported by the National Natural Science Foundation of China (No.50476025)
主 题：Aluminum Water Reaction mechanism Hybrid density functional theory
摘 要：A theoretical study on the reaction of aluminum with water in the gas phase was performed using the hybrid density functional B3LYP and QCISD（T） methods with the 6-311＋G（d,p） and the 6-311＋＋G（d,p） basis sets. The results show that there are three possible reaction pathways that involve four isomers, seven transition structures, and two possible products for the reaction of aluminum with water. The two most favorable reaction pathways were found, whose intermediates and products agreed quite well with experimental results. The enthalpy and Gibbs free energy change of the reaction between A1 and H2O at 298 and 2000 K were calculated. Some results are also in good agreement with the previous calculations or experimental results.
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