Proton Channels along Oxygen Octahedral Chains in La3NbO7
Proton Channels along Oxygen Octahedral Chains in La3NbO7
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La3NbO7 中沿氧八面体链的质子通道
DOI：
10.1021/jp501791r
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发表时间：
2014
影响因子：
3.7
通讯作者：
K. Matsunaga
中科院分区：
文献类型：
--
作者：
K. Kato;K. Toyoura;A. Nakamura;K. Matsunaga
采用第一性原理计算方法，结合弹性带方法和动力学Monte Carlo方法，对La 3 NbO 7的质子导电行为进行了理论分析.质子在晶体中迁移通过快速传导通道沿着在a轴方向的单一NbO 6八面体链，其计算的势垒为0.54 eV的长范围。在B-和c-轴方向上连接质子通道的桥接路径具有更高的势垒，0.64 eV，导致各向异性的质子扩散率和电导率，特别是在低温下。质子的优先键合到几个特定的氧化物离子是强烈相关的在a轴方向上的较低的势垒，除了存在的无限NbO 6链。
The proton conduction behavior in La3NbO7 is theoretically analyzed by first-principles calculations with the aid of the nudged elastic band method and the kinetic Monte Carlo method. Protons in the crystal migrate over a long range through fast conduction channels along the single NbO6 octahedral chains in the a-axis direction, whose calculated potential barrier is 0.54 eV. The bridging paths connecting the proton channels in the b- and c-axes directions have a higher potential barrier, 0.64 eV, leading to anisotropic proton diffusivity and conductivity, particularly at low temperatures. The preferential bonding of protons to several specific oxide ions is strongly related to the lower potential barrier in the a-axis direction in addition to the presence of the infinite NbO6 chains.