Haotian Chen, Xiaowei Li, Haidong Liu, Jin Chen, Zixun Shi
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引用次数: 0
Abstract
Porous structure with larger specific surface area is more conducive to ion diffusion for the anode materials of metal-ion batteries. In this work, some 3D porous structures with larger and more pores in three directions were designed based on 2D penta-graphene (PG) nanoribbons. By systematically calculations, it was found two of them (h-PG40 and o-PG36) are both thermally and mechanically stable, even at such high temperatures of 1000 K. The alkali metal-ions of Li, Na, and K can be absorbed and diffuse in the pores of h-PG40/o-PG36, and all the porous structures remain metallic regardless of adsorbed ions. Using ab initio molecular dynamics (AIMD) simulation, the diffusion coefficients of Li, Na, and K at different temperatures were calculated. It is found that Li ions can rapidly diffuse in h-PG40 along three directions, but alkali metal-ions of Na and K with larger radii can rapidly diffuse along larger pores in both structures, and have good rate performance. Based on the diffusion coefficients, the obtained diffusion barriers of Li, Na, and K in the h-PG40/o-PG36 structures were 0.19/0.27, 0.26/0.17, 0.41/0.27 eV, which are considerably smaller compared to the minimum diffusion barrier observed in graphite. As the anode of LIB/SIB/PIB, the theoretical specific capacities of h-PG40 and o-PG36 are above 1451.67/781.67/781.67 and 1116.67/868.52/496.30 mAh·g−1, respectively, and the calculated OCV of both structures are smaller than 1.5 V. This reflects their good specific capacity and cycling performance. This theoretical exploration may open a new frontier in searching more practical 3D porous structures as anode materials for alkali metal-ion batteries.
期刊介绍:
Chemical engineering enables the transformation of natural resources and energy into useful products for society. It draws on and applies natural sciences, mathematics and economics, and has developed fundamental engineering science that underpins the discipline.
Chemical Engineering Science (CES) has been publishing papers on the fundamentals of chemical engineering since 1951. CES is the platform where the most significant advances in the discipline have ever since been published. Chemical Engineering Science has accompanied and sustained chemical engineering through its development into the vibrant and broad scientific discipline it is today.