title: Penta-graphene: A Promising Anode Material as the Li/Na-Ion Battery with Both Extremely High Theoretical Capacity and Fast Charge/Discharge Rate.
abstract: Recently, a new two-dimensional (2D) carbon allotrope named penta-graphene was theoretically proposed ( Zhang , S. ; et al. Proc. Natl. Acad. Sci. U.S.A. 2015 , 112 , 2372 ) and has been predicted to be the promising candidate for broad applications due to its intriguing properties. In this work, by using first-principles simulation, we have further extended the potential application of penta-graphene as the anode material for a Li/Na-ion battery. Our results show that the theoretical capacity of Li/Na ions on penta-graphene reaches up to 1489 mAh·g-1, which is much higher than that of most of the previously reported 2D anode materials. Meanwhile, the calculated low open-circuit voltages (from 0.24 to 0.60 V), in combination with the low diffusion barriers (≤0.33 eV) and the high electronic conductivity during the whole Li/Na ions intercalation processes, further show the advantages of penta-graphene as the anode material. Particularly, molecular dynamics simulation (300 K) reveals that Li ion could freely diffuse on the surface of penta-graphene, and thus the ultrafast Li ion diffusivity is expected. Superior performance of penta-graphene is further confirmed by comparing with the other 2D anode materials. The light weight and unique atomic arrangement (with isotropic furrow paths on the surface) of penta-graphene are found to be mainly responsible for the high Li/Na ions storage capacity and fast diffusivity. In this regard, except penta-graphene, many other recently proposed 2D metal-free materials with pentagonal Cairo-tiled structures may be the potential candidates as the Li/Na-ion battery anodes.
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University , Yantai 264005, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Xiao
authors.affiliation: Institute of Theoretical Chemistry, Jilin University , Changchun 130021, China.
authors.forename: Yan-Chun
authors.initials: YC
authors.lastname: Li
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University , Yantai 264005, China.
authors.forename: Xue-Fang
authors.identifier: http://orcid.org/0000-0003-3590-5574
authors.initials: XF
authors.lastname: Yu
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University , Yantai 264005, China.
authors.forename: Jian-Bo
authors.initials: JB
authors.lastname: Cheng
keywords: Li/Na-ion battery; adsorption of Li/Na; diffusion of Li/Na; first-principles calculations; penta-graphene