MXenes公司
阳极
材料科学
插层(化学)
化学工程
离子
钠离子电池
法拉第效率
钠
纳米技术
无机化学
化学
电极
物理化学
有机化学
冶金
工程类
标识
DOI:10.1021/acs.jpcc.5b10366
摘要
Sodium storage capacity, mobility, and volume change during sodiation on the surfaces of interlayer-expanded Ti3C2 MXenes are investigated using ab initio density functional theory. The theoretical results reveal that the interlayer-expanded bare, F-, O-, and OH-functionalized Ti3C2 MXenes exhibit low barriers for sodium diffusion and small changes of lattice constant during sodiation. In addition, enlarged interlayer distance enables the stable multilayer adsorption on the bare and O-functionalized Ti3C2 MXenes and therefore significantly enhances their theoretical capacities. Both bare and O-functionalized Ti3C2 MXenes are predicted to be prospective anode materials for sodium-ion batteries with high theoretical capacities, fast discharge/charge rates, and good cycling performances. The present results provide a new route to improve the battery performances of anode materials based on MXene intercalation hosts.
科研通智能强力驱动
Strongly Powered by AbleSci AI