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Importance of Metal Cations and Water for Stability of MnO2 Crystals
Zhi-gang Wei*,Jia-hong Yan,Yang Wu,Yue Liu
Author NameAffiliationE-mail
Zhi-gang Wei* School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, ChinaInstitute of Theoretical Chemistry, Jilin University, Changchun 130023, China weizg2003@126.com 
Jia-hong Yan School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, China  
Yang Wu College of Chemistry, Liaoning University, Shenyang 110036, China  
Yue Liu School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, 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*,颜家鸿,吴阳,刘月
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
分类号: