Computational screening of functionalized MXenes to catalyze the solid and non-solid conversion reactions in cathodes of lithium–sulfur batteries
Lirong Zhang, Wenhui Zhang, Xinzhi Ma, Xitian Zhang, Jing Wen
Abstract
Using density functional theory calculations, we proposed a procedure to screen catalytic hosts for solid and non-solid reactions of Li 2 S by employing the available functionalized Ti 3 C 2 T 2 MXenes (T = H, O, F, S, Cl, Se, Te, Br, OH, and NH).
Topics & Concepts
MXenesKineticsCatalysisSulfurLithium (medication)CathodeDissolutionChemical engineeringChemistryMaterials scienceInorganic chemistryNanotechnologyPhysical chemistryOrganic chemistryPhysicsEngineeringEndocrinologyQuantum mechanicsMedicineAdvanced Battery Materials and TechnologiesAdvancements in Battery MaterialsMXene and MAX Phase Materials