| Popis: |
Organic electrode materials have gained significant attention due to their flexibility, lightweight characteristics, abundant resources in nature, and low CO2 emission. It's urgently needed for setting up an accurate high-throughput screening theoretical scheme that could find out possible candidates of electrode materials. Currently, the error between the theoretical potentials calculated by the PBE-D2 (DFT-D2, dispersion-corrected density functional theory) method and the experimental values is larger than 12%. Thus, it's essential to finding a more accurate method. In the present work, hybrid functionals and vdW correction methods are applied to investigate six reported organic electrode materials for Li-ion batteries. The results show that the hybrid functional combined with the D2 dispersion corrected method, i.e., HSE06-D2 (Heyd, Scuseria, and Ernzerhof, dispersion-corrected), is able to predict the potential of the organic material precisely with an average error of approximately 5%. This method occupies much hardware resources and being very time consuming, but it could be applied as the final ultrafine step in the high-throughput screening program. |
