Crystal habits of LiMn2O4 and their influence on the electrochemical performance

Abstract Crystal habits of LiMn 2 O 4 prepared through a sol–gel method using different starting materials (metal acetates and metal nitrates) are studied using a crystal shape algorithm. Density functional theory (DFT) as implemented in VASP is employed to study the thermodynamic stabilities and the electronic structure of the different hkl planes of LiMn 2 O 4 , as identified by the crystal shape algorithm. The crystal habit of lithium manganate prepared through the metal acetate route, LiMn 2 O 4 (A), seems to possess a higher thermodynamic stability compared to the metal nitrate route viz. LiMn 2 O 4 (N). Electrochemical cycling measurements show that the capacity retention in LiMn 2 O 4 (A) is better than LiMn 2 O 4 (N) at low ( C /10) as well as at higher (5 C ) rates.