Proton Channels along Oxygen Octahedral Chains in La3NbO7

详细信息    查看全文

• 作者：Kunitada Kato ; Kazuaki Toyoura ; Atsutomo Nakamura ; Katsuyuki Matsunaga
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：May 8, 2014
• 年：2014
• 卷：118
• 期：18
• 页码：9377-9384
• 全文大小：439K
• 年卷期：v.118,no.18(May 8, 2014)
• ISSN：1932-7455

文摘

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.