The effect of concentration on Li diffusivity and conductivity in rutile TiO2

Physical Chemistry Chemical Physics : PCCP
Handan YildirimSubramanian K R S Sankaranarayanan

Abstract

Li transport characteristics are studied by means of density functional theory (DFT) and molecular dynamics (MD) simulations in order to investigate concentration effects on Li chemical diffusivity and conductivity in TiO(2) rutile. Our MD simulations predict one-dimensional diffusion of Li ions via jumps between the octahedral sites along the channels parallel to the c-axis. The diffusion barrier and diffusion coefficient (at room temperature) for the isolated Li, determined by means of DFT calculations, correspond to 60 meV and 9.1 × 10(-6) cm(2) s(-1), respectively. Such a small barrier suggests rapid mass transport along the channels. MD simulations are performed to evaluate the concentration dependent diffusivity profiles. The changes in Li energetics and dynamics are studied as a function of Li content, which is varied primarily between 10% and 50%. In addition, we consider a couple of compositions over 50% although this is above the intercalation limit. Our results suggest that Li diffusivity is strongly dependent on the Li ∶ TiO(2) ratio, and it decreases with increasing Li concentration. For instance, at room temperature, we find Li diffusivity for high concentrations (50% Li) to be three orders of magnitude slower tha...Continue Reading

References

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Citations

Jul 12, 2017·Physical Chemistry Chemical Physics : PCCP·N Aaron DeskinsPratap Rao
Aug 28, 2015·Chemical Communications : Chem Comm·Jayeon BaekJongheop Yi
Sep 17, 2019·Physical Review Letters·A ChatzichristosR F Kiefl
Jan 5, 2021·ACS Applied Materials & Interfaces·Jodie A YuwonoAlison Lennon
Oct 11, 2014·ACS Applied Materials & Interfaces·Handan YildirimSubramanian K R S Sankaranarayanan

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