Guo Gen-Cai, Wang Da, Wei Xiao-Lin, Zhang Qi, Liu Hao, Lau Woon-Ming, Liu Li-Min
Hunan Key Laboratory for Micro-Nano Energy Materials and Device, Department of Physics, Xiangtan University , Xiangtan, Hunan 411105, China.
Beijing Computational Science Research Center , Beijing 100193, China.
J Phys Chem Lett. 2015 Dec 17;6(24):5002-8. doi: 10.1021/acs.jpclett.5b02513. Epub 2015 Dec 4.
There is a great desire to develop the high-efficient anodes materials for Li batteries, which require not only large capacity but also high stability and mobility. In this work, the phosphorene/graphene heterostructure (P/G) was carefully explored based on first-principles calculations. The binding energy of Li on the pristine phosphorene is relatively weak (within 1.9 eV), whereas the phosphorene/graphene heterostructure (P/G) can greatly improve the binding energy (2.6 eV) without affecting the high mobility of Li within the layers. The electronic structures show that the large Li adsorption energy and fast diffusion ability of the P/G origin from the interfacial synergy effect. Interestingly, the P/G also displays ultrahigh stiffness (Cac = 350 N/m, Czz = 464 N/m), which can effectively avoid the distortion of the pristine phosphorene after the insertion of lithium. Thus, P/G can greatly enhance the cycle life of the battery. Owing to the high capacity, good conductivity, excellent Li mobility, and ultrahigh stiffness, P/G is a very promising anode material in Li-ion batteries (LIBs).
人们迫切希望开发用于锂电池的高效阳极材料，这种材料不仅需要大容量，还需要高稳定性和迁移率。在这项工作中，基于第一性原理计算对磷烯/石墨烯异质结构（P/G）进行了深入研究。锂在原始磷烯上的结合能相对较弱（在1.9 eV以内），而磷烯/石墨烯异质结构（P/G）可以在不影响层内锂高迁移率的情况下大幅提高结合能（2.6 eV）。电子结构表明，P/G的大锂吸附能和快速扩散能力源于界面协同效应。有趣的是，P/G还表现出超高的刚度（Cac = 350 N/m，Czz = 464 N/m），这可以有效避免锂插入后原始磷烯的变形。因此，P/G可以大大提高电池的循环寿命。由于具有高容量、良好的导电性、优异的锂迁移率和超高的刚度，P/G是锂离子电池（LIBs）中非常有前景的阳极材料。
