Abstract:In this work, we have explored the potential applications of pure and various dopedMg(AlH4)2as 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 smallerbandgap and lower average voltage than the pure system.   The theoretical specific capacity ofthe Li-doped material is 2547.64 mAhg−1with a volume change of 3.76% involving the electrodeconversion  reaction.   The  underlying  reason  for  property  improvement  has  been  analyzed  bycalculating the electronic structures.   The strong hybridization between Lis-state with H s-stateinfluences the performance of the doped material.  This theoretical research is proposed to helpthe design and modification of better light-metal hydride materials for Li-ion battery conversionelectrode applications.

Received: 8 July 2019; Accepted: 13 August 2019; Published: 15 August 2019

SCI，IF=2.972

https://www.mdpi.com/1996-1944/12/16/2599?type=check_update&version=1