Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6471554 | Electrochimica Acta | 2017 | 8 Pages |
â¢Li atom bind strongly with Mn2C sheet with a very low adsorption energy.â¢Pristine Mn2C sheet exhibits metallic character.â¢Li atom can easily and freely migrate on the Mn2C sheet.â¢Lithiation to a high content is feasible.â¢Theoretical capacity of Mn2C sheet arrives at 879 mAhgâ1.
A search for high-efficiency electrode materials is crucial for the application of Li-ion batteries (LIBs). Using density functional theory (DFT), we assess the Mn2C sheet, a new MXene, as a suitable electrode material. Our studies show that Li atoms can bind strongly to the Mn2C sheet, with low adsorption energy of â1.93Â eV. A pristine Mn2C sheet exhibits metallic characteristic, offering an intrinsic advantage for the transportation of electrons in material. A very low energy barrier of 0.05Â eV is predicted, showing that Li ion can easily and freely migrate on the Mn2C sheet. In addition, with the increase of Li content, adsorption energy varies minimally within a range of energy that spans only 0.27Â eV, showing that lithiation to a high content is feasible. Furthermore, we found that, because of the bilayer adsorptions on both sides of the Mn2C sheet, the theoretical capacity of the Mn2C sheet is 879Â mAhgâ1, which is greater than that of most two-dimentional (2D) electrode materials. All these results reveal a new promising MXene material for LIBs. We also studied the effects of oxidation and fluorination on the electrochemical properties of the Mn2C sheet and found that oxidation and fluorination will fade the electrochemical properties of the Mn2C sheet in general.
Graphical abstractCombined with strong Li bond, low Li diffusion barrier, superior electrical conductivity and high theoretical capacity, Mn2C Sheet is found to be a new promising electrode material for Lithium-Ion Battery.Download high-res image (103KB)Download full-size image