Zhi-gang Wei, Jia-hong Yan, Yang Wu, Yue Liu. Importance of Metal Cations and Water for Stability of MnO2 Crystals[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 711-715. doi: 10.1063/1674-0068/28/cjcp1504068
Citation: Zhi-gang Wei, Jia-hong Yan, Yang Wu, Yue Liu. Importance of Metal Cations and Water for Stability of MnO2 Crystals[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 711-715. doi: 10.1063/1674-0068/28/cjcp1504068

Importance of Metal Cations and Water for Stability of MnO2 Crystals

doi: 10.1063/1674-0068/28/cjcp1504068
Funds:  We thank Ed Goldstraw from the Guangdong University of Technology for helpful discussion. This work was supported by the National Natural Science Foundation of China (No.20703021, No.20803014, and No.21373104) and the 211 Project of Guangdong Province.
  • Received Date: 2015-04-13
  • Metal cations as well as water are important factors to control the synthesis of MnO2 crystal nanostructures. In this work, systemic Density functional theory calculations aboutα,β,δ-MnO2 are presented to show the importance of metal cations and water for the structure stability and energy stability of MnO2. It is shown that the α-MnO2 crystal and its (110) surface will crash without the tunnel cations such as K+, and the distance between the layers of the δ-MnO2 will be significantly lower than that of the experimental results without the interlayer metal cations and water. At the same time, α-MnO2 and δ-MnO2 can be more stable than β-MnO2 with metal cations and water, and vice versa.
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Importance of Metal Cations and Water for Stability of MnO2 Crystals

doi: 10.1063/1674-0068/28/cjcp1504068
Funds:  We thank Ed Goldstraw from the Guangdong University of Technology for helpful discussion. This work was supported by the National Natural Science Foundation of China (No.20703021, No.20803014, and No.21373104) and the 211 Project of Guangdong Province.

Abstract: Metal cations as well as water are important factors to control the synthesis of MnO2 crystal nanostructures. In this work, systemic Density functional theory calculations aboutα,β,δ-MnO2 are presented to show the importance of metal cations and water for the structure stability and energy stability of MnO2. It is shown that the α-MnO2 crystal and its (110) surface will crash without the tunnel cations such as K+, and the distance between the layers of the δ-MnO2 will be significantly lower than that of the experimental results without the interlayer metal cations and water. At the same time, α-MnO2 and δ-MnO2 can be more stable than β-MnO2 with metal cations and water, and vice versa.

Zhi-gang Wei, Jia-hong Yan, Yang Wu, Yue Liu. Importance of Metal Cations and Water for Stability of MnO2 Crystals[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 711-715. doi: 10.1063/1674-0068/28/cjcp1504068
Citation: Zhi-gang Wei, Jia-hong Yan, Yang Wu, Yue Liu. Importance of Metal Cations and Water for Stability of MnO2 Crystals[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 711-715. doi: 10.1063/1674-0068/28/cjcp1504068

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