Zhu Zhenyu, Cai Guanqun, Feng Yuxiang, Xu Juping, Chu Shengqi, An Pengfei, Zeng Jianrong, Yin Wen, Gu Yu, Kuang Xiaojun, Sun Junliang
College of Chemistry and Molecular Engineering, Beijing National Laboratory for Molecular Sciences, Peking University, Beijing, PR China.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, PR China.
Nat Commun. 2025 Feb 4;16(1):1353. doi: 10.1038/s41467-025-56108-1.
Oxide-ion conducting materials are gaining considerable attention in various applications ranging from oxide fuel cells to oxygen permeation membranes. The oxide ion migration mechanisms are the basis for designing oxide-ion conducting materials. Here, enlightened by proton diffusion in hydrogen-bond networks, we report the coordination polyhedra cooperative mechanism with similar Grotthuss process of oxide ion migration in tellurites. BiTeO and BiTeO were selected due to their abundance of secondary bonds similar to hydrogen bonds and show high oxide ionic conductivity as mixed electronic and ionic conductors. Neutron total scattering experiments with reverse Monte Carlo simulations indicated that the oxide ion migration in those two tellurites is a synergetic effect of mutual transition between Te-O secondary bonds and covalent bonds assisted by Te-O polyhedra rotation. This detailed investigation of the cooperative mechanism with similar Grotthuss process at the atomic scale provides a direction for optimization and discovering oxide ion conducting materials.
氧化物离子传导材料在从氧化物燃料电池到氧渗透膜等各种应用中受到了广泛关注。氧化物离子迁移机制是设计氧化物离子传导材料的基础。在此，受氢键网络中质子扩散的启发，我们报道了亚碲酸盐中具有类似格罗特斯过程的氧化物离子迁移的配位多面体协同机制。选择BiTeO和BiTeO是因为它们具有丰富的类似于氢键的二次键，并作为混合电子和离子导体表现出高氧化物离子导电性。通过反向蒙特卡罗模拟进行的中子全散射实验表明，这两种亚碲酸盐中的氧化物离子迁移是由Te-O多面体旋转辅助的Te-O二次键和共价键之间相互转变的协同效应。在原子尺度上对具有类似格罗特斯过程的协同机制的详细研究为优化和发现氧化物离子传导材料提供了方向。
