Abstract
The electronic structure and electrochemical parameters of ternary NiSn0.5Ti0.5 phase are investigated by plane-wave pseudopotential method of the first-principle. The interstitial sites are firstly filled with lithium atoms, and then the substitution for Ni sites occurs. The results show that the Fermi level of lithium-intercalated phase goes up with the increasing lithium concentration. These interactions of M-M covalent bonds (M=Ni, Sn, Ti) become weak, while Li-M bonds are found to increase. NiSn0.5Ti0.5 phase is characterized with high theoretical capacity and low voltage of lithium-intercalation. The obvious volume effect from 77.15% to 189.94% would lead to the failure of the electrode material, and therefore the NiSn0.5Ti0.5 compound should be limited as low as possible in multi-element Sn-based alloy.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
