论文标题
各向异性电动电气T'-CA2P，具有电子气体磁耦合作为Na/k离子电池的阳极材料
Anisotropic Electrene T'-Ca2P with Electron Gas Magnetic Coupling as Anode Material for Na/K Ion Batteries
论文作者
论文摘要
由于自然界中锂的短缺，迫切需要高性能可充电的电气存储设备作为补充或取代锂离子电池。本文中，我们提出了一个稳定的2D电动T'-CA2P作为NA/K离子电池的阳极材料，该材料通过第一原则计算。我们计算出的结果表明，T'-CA2P单层是用自旋极化电子气体的抗磁磁性半导体电货币。它在Na和K原子上都表现出合适的吸附，其各向异性迁移能屏障分别为0.050/0.101 EV和B/A方向的0.037/0.091 eV。 Na和K的理论容量均为482 mAh/g，而平均工作电压平台分别为0.171-0.226 V和0.013-0.267 V。所有结果表明，T'-CA2P单层已承诺将应用前景作为Na/k离子电池的阳极材料。
There is an urgently need for the high-performance rechargeable electrical storage devices as supplement or substitutions of lithium ion batteries due to the shortage of lithium in nature. Herein we propose a stable 2D electrene T'-Ca2P as anode material for Na/K ion batteries by first-principle calculations. Our calculated results show that T'-Ca2P monolayer is an antiferromagnetic semiconducting electrene with spin-polarized electron gas. It exhibits suitable adsorption for both Na and K atoms, and its anisotropic migration energy barriers are 0.050/0.101 eV and 0.037/0.091 eV in b/a direction, respectively. The theoretical capacities for Na and K are both 482 mAh/g, while the average working voltage platforms are 0.171-0.226 V and 0.013-0.267 V, respectively. All the results reveal that the T'-Ca2P monolayer has promised application prospects as anode materials for Na/K ion batteries.
