摘要
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.
基金
The Scientific Research Common Program of Beijing Municipal Commission of Education(KM201310005012)
The study was supported by the National Natural Science Foundation of China(21676004).
作者简介
Wanwan Zhang,received her B.S.degree in applied Chemistry from Linyi University in 2014.She is now pursuing her M.S.degree under the Professor Shaorui Sun at Beijing University of Technology.Her current researches is focus on the theoretical simulation for electrochemical process with ab initio methods,and predict the available organic electrode material for Li/Na battery;Pengkun Sun,received his B.E.degree in Chemical engineering and technology from Yanching Institute of Technology in 2014.He is now pursuing his M.S.degree under the Professor Shaorui Sun at Beijing University of Technology.His current researche is focusd on the design,synthesis,and application of materials for organic Li/Na battery;Corresponding author:Shaorui Sun.is an associated professor in Beijing University of Technology.He received his PhD in field of condense matter physics from the Institute of High Energy Physics of CAS(Chinese Academy of Science)in 2006.He joined in Beijing University of Technology at the same year.His research interests include the theoretical simulation for electrochemical process with ab initio methods,and the design,synthesis and application of the organic electrode materials of Li/Na battery.E-mail address:sunsr@bjut.edu.cn。
