Yun-lan Sun, Yan Tian, Shu-fen Li¤. Theoretical Study on Reaction Mechanism of Aluminum-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 245-249. doi: 10.1088/1674-0068/21/03/245-249
Citation: Yun-lan Sun, Yan Tian, Shu-fen Li¤. Theoretical Study on Reaction Mechanism of Aluminum-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 245-249. doi: 10.1088/1674-0068/21/03/245-249

Theoretical Study on Reaction Mechanism of Aluminum-Water System

doi: 10.1088/1674-0068/21/03/245-249
Funds:  This work was supported by the National Natural Science Foundation of China (No.50476025).
  • Received Date: 2007-08-09
  • Rev Recd Date: 2007-12-15
  • 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.
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Theoretical Study on Reaction Mechanism of Aluminum-Water System

doi: 10.1088/1674-0068/21/03/245-249
Funds:  This work was supported by the National Natural Science Foundation of China (No.50476025).

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.

Yun-lan Sun, Yan Tian, Shu-fen Li¤. Theoretical Study on Reaction Mechanism of Aluminum-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 245-249. doi: 10.1088/1674-0068/21/03/245-249
Citation: Yun-lan Sun, Yan Tian, Shu-fen Li¤. Theoretical Study on Reaction Mechanism of Aluminum-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 245-249. doi: 10.1088/1674-0068/21/03/245-249

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