A precise theoretical method for high-throughput screening of novel organic electrode materials for Li-ion batteries

Organic electrode materials have gained significant attention due to their flexibility,lightweight characteristics,abundant resources in nature,and low CO_(2) 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.