Release Time:2019-03-09  Hits:

Indexed by: Journal Papers

Date of Publication: 2015-08-01

Journal: COMPUTATIONAL MATERIALS SCIENCE

Included Journals: EI、SCIE

Volume: 106

Page Number: 15-22

ISSN: 0927-0256

Key Words: Sodium batteries; Potential; Diffusion; Activation energy

Abstract: Recently, researches on sodium (Na) batteries get resurrected for large-scale applications under the background of limited lithium (Li) resource. Four layered sodium transition-metal (TM) oxides, NaMO2 (M = V, Cr, Co and Ni) with alpha-NaFeO2 type as potential cathode materials for sodium batteries, are systematically investigated by first-principles calculations. As two key properties for a successful cathode material, the electrode potential and activation energy (EA) of Na+ in their parent NaMO2 crystals (M = V, Cr, Co and Ni) are reported. Our results suggest that NaCrO2, NaCoO2 and NaNiO2 possess satisfying average electrode potential (AEP) and their potential platforms are close to that of LiCoO2 to a large extent. Meanwhile, EA of these materials are all acceptable for batteries. These first-principles results suggest that layered NaCrO2, NaCoO2 and NaNiO2 are viable candidates for large-scale applications. (C) 2015 Elsevier B.V. All rights reserved.