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Theoretical Study on Reaction Mechanism of Aluminum-Water System
Yun-lan Sun,Yan Tian,Shu-fen Li¤
Author NameAffiliationE-mail
Yun-lan Sun 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  
Yan Tian Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Shu-fen Li¤ Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China ?lsf@ustc.edu.cn 
Abstract:
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 Al and H2O at 298 and 2000 K were calculated. Some results are also in good agreement with the previous calculations or experimental results.
Key words:  Aluminum, Water, Reaction mechanism, Hybrid density functional theory
FundProject:国家自然科学基金
Theoretical Study on Reaction Mechanism of Aluminum-Water System
孙运兰,田燕,李疏芬¤
摘要:
在B3LYP/6-311+G(d,p)和QCISD(T)/6-311++G(d,p) 水平上,对气相中铝与水的反应进行了计算. 理论计算结果表明,铝水反应经过了三条可能的反应通道并且涉及了四个异构体、七个过渡态和两种产物. 其中两条反应通道所涉及的中间物和产物已被实验测得. 同时,在298 K和2000 K计算了铝水反应的焓变和吉布斯自由能,一些计算结果与以前的计算和实验结果吻合较好.
关键词:  铝,水,反应机理,密度泛函理论
DOI:10.1088/1674-0068/21/03/245-249
分类号: