Importance of Metal Cations and Water for Stability of MnO2 Crystals
- Received Date: 2015-04-13
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.
|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|