Ab Initio Screening of Doped Mg(AlH₄)₂ Systems for Conversion-Type Lithium Storage.

ABSTRACT: In this work, we have explored the potential applications of pure and various doped Mg(AlH₄)₂ as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific capacity, the volume change, the average voltage, and the electronic bandgap, the Li-doped material is found to have a smaller bandgap and lower average voltage than the pure system. The theoretical specific capacity of the Li-doped material is 2547.64 mAhg^-1 with a volume change of 3.76% involving the electrode conversion reaction. The underlying reason for property improvement has been analyzed by calculating the electronic structures. The strong hybridization between Lis-state with H s-state influences the p

SUBMITTER: Qian Z 

PROVIDER: S-EPMC6719994 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature