标题：Prediction of a flexible anode material for Li/Na ion batteries: Phosphorous carbide monolayer (alpha-PC)
作者：Qi, Siyun; Li, Feng; Wang, Junru; Qu, Yuanyuan; Yang, Yanmei; Li, Weifeng; Zhao, Mingwen
作者机构：[Qi, Siyun; Li, Feng; Wang, Junru; Qu, Yuanyuan; Li, Weifeng; Zhao, Mingwen] Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China.; [Qi, 更多
通讯作者：Li, WF;Zhao, MW;Li, WF;Zhao, MW
通讯作者地址：[Li, WF; Zhao, MW]Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China;[Li, WF; Zhao, MW]Shandong Univ, State Key Lab Crystal Mat, Jinan 2 更多
摘要：High performance anode materials are crucial for the design and fabrication of alkali ion batteries. Here, using first-principles calculations, we demonstrate that the recently-synthesized phosphorous carbide monolayer (alpha-PC) is identified as an ideal flexible anode material for Li/Na ion batteries. Compared with other well documented anodes including graphene and phosphorene, alpha-PC has the advantages of strong adsorption affinity and fast diffusion channels for Li and Na ions. The theoretical storage capacity reaches 623.2 mAh g(-1) for Li and 467.4 mAh g(-1) for Na with a suitable open circuit voltage range. More importantly, alpha-PC is rather flexible along the direction crossing the grooves with elastic constant of only 13.1 GPa nm. Benefitted from the puckered structure, alpha-PC demonstrates a stable structure and suitable binding/diffusion energetics to Li/Na ions under a wide range of strain up to 21%. These unique features make alpha-PC an ideal anode material for the design and fabrication of future flexible batteries. (C) 2018 Elsevier Ltd. All rights reserved.