Jia Lingchun, Yuan Hongchun, Chang Yingli, Gu Mu, Zhu Jiajie
College of Information Technology, Shanghai Ocean University Huchenghuan Rd 999 Shanghai 201306 People's Republic of China
School of Physics Science and Engineering, Tongji University Siping Rd 1239 Shanghai 200092 People's Republic of China.
RSC Adv. 2020 Sep 1;10(53):32259-32264. doi: 10.1039/d0ra04885b. eCollection 2020 Aug 26.
Li-ion batteries are widely used energy storage units. Although phosphorene delivers a high Li capacity, the transition capacity between the intercalation reaction and the conversion reaction is still not clear. We investigate the structural and electronic properties of Li intercalated phosphorene and graphene/phosphorene/graphene sandwiches by first-principles calculations. The competition to obtain charge from Li between C and P reduces charge depletion on the interlayer P-P bonds, improving stability. Importantly, the sandwiches show higher transition capacities than freestanding phosphorene, confirmed by molecular dynamics simulations. The trilayer structures show better structural reversibility than the monolayers.
锂离子电池是广泛使用的储能装置。尽管磷烯具有高锂容量，但嵌入反应和转化反应之间的过渡容量仍不明确。我们通过第一性原理计算研究了锂嵌入磷烯以及石墨烯/磷烯/石墨烯三明治结构的结构和电子性质。碳和磷之间从锂获取电荷的竞争减少了层间磷-磷键上的电荷消耗，提高了稳定性。重要的是，分子动力学模拟证实，三明治结构比独立的磷烯具有更高的过渡容量。三层结构比单层结构表现出更好的结构可逆性。
