With increasing demand for renewable energy, graphene-like BC3 monolayer as high performance electrode materials for lithium and sodium batteries are drawing more attention recently. However, its structural stability, potassium storage properties and strain effect on adsorptionproperties of alkali metal ions have not been reported yet. In this work, phonon spectra, AIMD simulations and elastic constants of graphene-like BC3 monolayer are investigated. Our results show that graphene-like BC3 monolayer possesses excellent structural stability and the maximum theoretical potassium storage capacity can reach up to 1653 mAh/g with the corresponding open circuit voltages 0.66 V. Due to potassium atom can be effectively adsorbed at the most energetically favorable h-CC site with obvious charge transfer, making adsorbed graphene-like BC3 monolayer change from semiconductor to metal which is really good for electrode utilization. Moreover, the migrations potassium atom on the graphene-like BC3 monolayer is rather fast with the diffusion barriers as low as 0.12 eV, comparing lithium atom with a relatively large diffusion barrier of 0.46 eV. Additionally, the tensile strains applied on the graphene-like BC3 monolayer have marginal effect on the adsorption and diffusion performances of lithium, sodium and potassium atoms.
| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |