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Importance of Metal Cations and Water for Stability of MnO2 Crystals
Zhi-gang Wei*1,2, Jia-hong Yan1, Yang Wu3, Yue Liu1
1.School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, China;2.Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;3.College of Chemistry, Liaoning University, Shenyang 110036, China
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.
Key words:  MnO2, Density functional theory, Metal cation, Formation energy, Structure simulation
FundProject:
金属阳离子和水对MnO2晶体稳定性的重要影响
魏志钢*1,2, 颜家鸿1, 吴阳3, 刘月1
1.广东工业大学轻工化工学院,广州510006;2.吉林大学理论化学研究所,长春130023;3.辽宁大学化学院,沈阳110036
摘要:
利用密度泛函方法对具有代表性的α、β、δ三种MnO2晶体结构和能量进行了系统的计算,探讨金属离子和水对MnO2的晶体稳定性的影响.计算结果表明α-MnO2在没有隧道中钾离子支撑的情况下会崩溃;δ-MnO2在夹层中没有金属阳离子和水存在时,层间距会明显低于实验结果.从能量来看,在金属阳离子和(或)水存在的条件下α-MnO2和δ-MnO2会比β-MnO2更加稳定, 反之则没有β-MnO2稳定.因此,金属离子和水是层状MnO2和较大隧道状MnO2晶体存在的必要条件之一.
关键词:  MnO2,/sub>,密度泛函理论,金属阳离子,形成能,结构模拟
DOI:10.1063/1674-0068/28/cjcp1504068
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