Density functional theory study of lignin, carboxymethylcellulose and unsustainable binders with graphene for electrodes in lithium-ion batteries
نویسندگان
چکیده
Electrodes are the fundamental components in lithium-ion batteries to develop high-performance device systems. The fabrication process of electrodes involves a mixing active materials, nonconductive polymeric binder material, and an electrically conductive additive. Binders play critical role during electrochemical process, which tightly holds materials together within electrode provide long-cycle life. present study investigates strength interaction for different binders such as vinylidene fluoride (VDF), pyrrole (PY), styrene-butadiene (SB), acrylonitrile (AN), tetrafluoroethylene (TFE), carboxymethylcellulose (CMC), lignin monomers, coumarylalcohol (LCmA), coniferylalcohol (LCnA), sinapylalcohol (LSiA), using density functional theory calculations. result reveals that sustainable (CMC, LCmA, LiCnA, LSiA) exhibit higher energy than unsustainable (VDF, PY, SB, AN, TFE). highest is obtained graphene-LiSiA system, followed by graphene-LCnA graphene-LCmA. Comparing orientation on graphene surface, all make face-to-face arrangement with graphene. This greatly enhanced those possess aromatic rings groups (methoxy hydroxyl). These results significant insights use lignocellulosic biomass cellulose devices toward more sustainability.
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ژورنال
عنوان ژورنال: Applied Surface Science
سال: 2022
ISSN: ['1873-5584', '0169-4332']
DOI: https://doi.org/10.1016/j.apsusc.2021.151461