| Autor: |
Mehta, Veenu, Tankeshwar, K., Saini, Hardev S. |
| Předmět: |
|
| Zdroj: |
AIP Conference Proceedings; 5/24/2019, Vol. 2115 Issue 1, p030576-1-030576-4, 4p |
| Abstrakt: |
Density Functional Theory (DFT) based calculations have been performed to determine the electrochemical characteristics of the F-functionalized Mo2C (Mo2CF2) using VASP code. Our optimization calculations revealed that the Li gets favorably adsorbed at the top of C-atom on Mo2CF2. The metallic nature of Mo2CF2 after Li-adsorption draws its attention towards Li-ion batteries applications. Functionalization of F-group results in increase in the Li-adsorption energy in the monolayer which would greatly enhanced the charge storage capacity of Li-ion batteries. Furthermore, the distance between Li- Mo atoms is larger in Mo2CF2 than Mo2C which improves the charge-discharge rate of the batteries. The Lithiation Potential for single Li-adsorption in Mo2CF2 comes out to be ~0.9 V which suggests its application to be used as an efficient anode material for Li-ion batteries. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
