Han Sheqiang, Zhang Xiaodong, Song Qi, Zhou Bo, Fan Shangwu
Institute of Modern Physics, Shaanxi Key Laboratory for Theoretical Physics Frontiers, Northwest University Xi'an Shaanxi 710069 People's Republic of China
Science and Technology on Thermostructural Composite Materials Laboratory, Northwestern Polytechnical University Xi'an Shaanxi 710072 People's Republic of China.
RSC Adv. 2023 Feb 24;13(10):6548-6556. doi: 10.1039/d3ra00284e. eCollection 2023 Feb 21.
Ammonium-ion batteries (AIBs) have attracted intense interest lately as promising energy storage systems due to their light weight, safe, inexpensive, and widely available advantages. It is of great significance to find a fast ammonium ion conductor for the electrode of AIBs that directly affects the electrochemical performance of the battery. Using high-throughput bond-valence calculation, we screened the electrode materials of AIBs with a low diffusion barrier from more than 8000 compounds in the ICSD database. Twenty-seven candidate materials were finally identified by the bond-valence sum method and density functional theory. Their electrochemical properties were further analyzed. Our results, which give the relationship between the structure and electrochemical properties of various important electrode materials which are suitable for AIBs development, may pave the way for next-generation energy storage systems.
铵离子电池（AIBs）作为一种很有前景的储能系统，因其重量轻、安全、廉价且易于获取等优点，近来引起了广泛关注。寻找一种快速的铵离子导体用于AIBs电极具有重要意义，因为这直接影响电池的电化学性能。通过高通量键价计算，我们从ICSD数据库中的8000多种化合物中筛选出了具有低扩散势垒的AIBs电极材料。最终通过键价和方法及密度泛函理论确定了27种候选材料，并进一步分析了它们的电化学性质。我们的研究结果给出了适用于AIBs开发的各种重要电极材料的结构与电化学性质之间的关系，这可能为下一代储能系统铺平道路。
