Mechanistic analysis of Co2VO4/X (X = Ni, C) heterostructures as anode materials of lithium-ion batteries

Dispersion energy barrier curves for lithium ions along Pathway Ⅱ in Co 2 VO 4 /Ni and Co 2 VO 4 /C, as well as the corresponding lithium ion diffusion sites. • Co 2 VO 4 /Ni and Co 2 VO 4 /C heterostructures were created. • Co 2 VO 4 /Ni exhibits higher active electron density. • Co 2 VO 4 /C demonstrates a more stable structure for lithium ions. • Investigate the pathways for lithium-ion migration. • Experimentation and theory jointly elucidate the mechanism.