243First-Principles Approach for Cathode Design and Characterisation
to increase the activation barriers of the A and B transition states. Activation
barriers of type B are higher than those of type A; so, Li hopping through
the B transition state will be a rate-limiting step for Li diffusion along the
[001] direction in Li
x
FeBO
3
. Therefore, if the effect of Li modulation on Li
diffusion is considered, the Li diffusion along a Li channel would be faster
than is expected in unmodulated LiFeBO
3
. The transition states C and D are
also split into C1, C2, D1 and D2, and the activation barriers change from
1580 to 1798 and 1720 meV for transition states C1 and C2, and from 1347 to
1319 and 1241 meV for transition states D1 and D2, which are stil ...