psi-Graphene: A New Metallic Allotrope of Planar Carbon with Potential   Applications as Anode Materials for Lithium-Ion Batteries

doi:10.1021/acs.jpclett.7b01364

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	psi-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries
	Li, Xiaoyin ; Wang, Qian ; Jena, Puru
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2017
关键词	MINIMUM ENERGY PATHS ELASTIC BAND METHOD SADDLE-POINTS LI STORAGE 1ST-PRINCIPLES NANOTUBES NANORIBBONS ADSORPTION GROWTH PREDICTION
DOI	10.1021/acs.jpclett.7b01364
英文摘要	Using state-of-the-art first-principles calculations, we propose a new two-dimensional (2D) carbon allotrope constructed by polymerizing the carbon skeletons of s-indacenes, named PSI (psi)-graphene. We show that psi-graphene has the lowest energy among all hitherto reported 2D allotropes of carbon composed of 5-6-7 carbon rings and is dynamically and thermally stable. This structure is metallic with robust metallicity against external strain. In addition, we find that the adsorption of Li atoms on psi-graphene is exothermic, and the diffusion energy barrier is low and comparable to that of graphene. Furthermore, psi-graphene can achieve a maximum Li storage capacity equivalent to that of LiC6, suggesting its potential as an anode material for Li-ion batteries (LIBs). In addition, we show that increasing the number of hexagons in this structure can enhance the thermodynamic stability of the sheet while maintaining its metallicity. This study provides new insights into the design of new metallic carbon for nanostructured anode materials in the next generation of LIBs.; National Natural Science Foundation of China [NSFC-51471004]; National Key Research and Development Program of China [2016YFE0127300, 2017YFA0205003]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579]; SCI(E); ARTICLE; 14; 3234-3241; 8
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/472063]
专题	工学院
推荐引用方式 GB/T 7714	Li, Xiaoyin,Wang, Qian,Jena, Puru. psi-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2017.
APA	Li, Xiaoyin,Wang, Qian,&Jena, Puru.(2017).psi-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries.JOURNAL OF PHYSICAL CHEMISTRY LETTERS.
MLA	Li, Xiaoyin,et al."psi-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries".JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017).