title: Boron Substituted Na3V2(P1-xBxO4)3Cathode Materials with Enhanced Performance for Sodium-Ion Batteries.
abstract: The development of excellent performance of Na-ion batteries remains great challenge owing to the poor stability and sluggish kinetics of cathode materials. Herein, B substituted Na3V2P3-xBxO12(0 ≤x≤ 1) as stable cathode materials for Na-ion battery is presented. A combined experimental and theoretical investigations on Na3V2P3-xBxO12(0 ≤x≤ 1) are undertaken to reveal the evolution of crystal and electronic structures and Na storage properties associated with various concentration of B. X-ray diffraction results indicate that the crystal structure of Na3V2P3-xBxO12(0 ≤x≤ 1/3) consisted of rhombohedral Na3V2(PO4)3with tiny shrinkage of crystal lattice. X-ray absorption spectra and the calculated crystal structures all suggest that the detailed local structural distortion of substituted materials originates from the slight reduction of V-O distances. Na3V2P3-1/6B1/6O12significantly enhances the structural stability and electrochemical performance, giving remarkable enhanced capacity of 100 and 70 mAh g-1when the C-rate increases to 5 C and 10 C. Spin-polarized density functional theory (DFT) calculation reveals that, as compared with the pristine Na3V2(PO4)3, the superior electrochemical performance of the substituted materials can be attributed to the emergence of new boundary states near the band gap, lower Na+diffusion energy barriers, and higher structure stability.
authors.affiliation: Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess Technology Chinese Academy of Sciences Qingdao 266101 P. R. China; University of Chinese Academy of Sciences Beijing 100049 P. R. China.
authors.forename: Pu
authors.initials: P
authors.lastname: Hu
authors.affiliation: School of Materials Science and Engineering Shanghai University Shanghai 200444 P. R. China; Materials Genome Institute Shanghai University Shanghai 200444 P. R. China.
authors.forename: Xiaofang
authors.initials: X
authors.lastname: Wang
authors.affiliation: Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess Technology Chinese Academy of Sciences Qingdao 266101 P. R. China.
authors.forename: Tianshi
authors.initials: T
authors.lastname: Wang
authors.affiliation: School of Materials Science and Engineering Shanghai University Shanghai 200444 P. R. China; Materials Genome Institute Shanghai University Shanghai 200444 P. R. China.
authors.forename: Lanli
authors.initials: L
authors.lastname: Chen
authors.affiliation: Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess Technology Chinese Academy of Sciences Qingdao 266101 P. R. China.
authors.forename: Jun
authors.initials: J
authors.lastname: Ma
authors.affiliation: Société civile Synchrotron SOLEIL L'Orme des Merisiers Saint-Aubin - BP 48 91192 Gif-sur-Yvette CEDEX France.
authors.forename: Qingyu
authors.initials: Q
authors.lastname: Kong
authors.affiliation: School of Materials Science and Engineering Shanghai University Shanghai 200444 P. R. China; Materials Genome Institute Shanghai University Shanghai 200444 P. R. China.
authors.forename: Siqi
authors.initials: S
authors.lastname: Shi
authors.affiliation: Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess Technology Chinese Academy of Sciences Qingdao 266101 P. R. China.
authors.forename: Guanglei
authors.initials: G
authors.lastname: Cui
keywords: DFT calculation; Na3V2(PO4)3; Na‐ion battery; cathode materials; doping