First-Principles Study on the Structural, Electronic, and Lithium Storage Properties of Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = O, F, H, OH) MXene
Hui Li, Anping Li, Dandan Zhang, Qianpeng Wu, Peng Mao, Yixuan Qiu, Zhiguo Zhao, Pengfei Yu, Xinghua Su, Min Bai
Abstract
was 130.77 mAh/g.
Topics & Concepts
MXenesDensity functional theoryLithium (medication)Valence (chemistry)Materials scienceAdsorptionBand gapElectronic structureLattice (music)CrystallographyChemistryNanotechnologyComputational chemistryPhysical chemistryPhysicsMedicineAcousticsOrganic chemistryEndocrinologyOptoelectronicsMXene and MAX Phase Materials2D Materials and ApplicationsFerroelectric and Negative Capacitance Devices