Sc2C as a Promising Anode Material with High Mobility and Capacity: A First‐Principles Study

• DOI: 10.1002/cphc.201700181
• Publication Date: 2017-04-06T17:20:57Z
• Authors: Xingshuai Lv; Wei Wei; Qilong Sun; Lin Yu; Baibiao Huang; Ying Dai
• Keywords: Stoichiometry

Two-dimensional (2D) Sc2 C, an example of a MXene, has been attracting extensive attention due to its distinctive properties and great potential in applications such as energy storage. In light high capacity fast charging-discharging performance, C exhibits significant anode material for lithium- sodium-ion batteries. Herein, systematic investigation Li/Na atom adsorption diffusion on planes was performed based density functional calculations. The metallic character pristine adsorbed ensures desirable electric conductivity, which indicates the advantages 2D A charge transfer from atoms is predicted, cationic state adatoms. addition, barriers are low 0.018 0.012 eV Li Na, respectively, illustrates mobility cycling ability C. particular, each formula unit can adsorb up two atoms, corresponds relatively theoretical 462 or 362 mAh g-1 . average electrode calculated be 0.32 0.24 V stoichiometric Li2 Na2 makes attractive overall voltage cell. our results suggest that could promising candidate both lithium-ion