论文标题
将二维磷碳化物作为锂离子电池有前途的阳极材料的理论研究
Theoretical investigation of two-dimensional phosphorus carbides as promising anode materials for lithium-ion batteries
论文作者
论文摘要
据信，采用二维（2D）材料作为锂离子电池（LIB）的阳极被认为是满足高容量下一代LIB需求不断增长的有效方法。在这项工作中，采用第一原理密度功能理论（DFT）计算来评估二维碳化物（2D PCX，X = 2、5和6）单层单层的潜在应用作为锂离子电池的阳极材料。预计2D PCX系统将显示出出色的结构稳定性和电子性能。从微调弹性带计算中，LI原子在PCX单层上显示出极高的扩散率，PC2的低能屏障为0.18 eV，PC5为0.47 eV，对于PC6，pC2的较高屏障。我们进一步证明，单层PC5和PC6的理论特异性能力分别可以达到1251.7和1235.9 mAh G-1，几次是商业LIBS中使用的石墨阳极。这些结果表明，PC5和PC6单层都是有希望的Libs阳极材料。我们的工作开辟了一条新的途径，以探索能源应用中新型2D材料，其中碳化石可以用作LIBS中的高性能阳极。
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density functional theory (DFT) calculations are employed to evaluate the potential application of two-dimensional phosphorus carbide (2D PCx, x=2, 5, and 6) monolayers as anode materials for lithium-ion batteries. The 2D PCx systems are predicted to show outstanding structural stability and electronic properties. From the nudge elastic band calculations, the Li atoms show extreme high diffusivities on the PCx monolayer with low energy barriers of 0.18 eV for PC2, 0.47 eV for PC5, and 0.44 eV for PC6. We further demonstrate that the theoretical specific capacity of monolayer PC5 and PC6 can reach up to 1251.7 and 1235.9 mAh g-1, respectively, several times that of graphite anode used in commercial LIBs. These results suggest that both PC5 and PC6 monolayer are promising anode materials for LIBs. Our work opens a new avenue to explore novel 2D materials in energy applications, where phosphorus carbides could be used as high-performance anode in LIBs.
