Calculated reaction energies, Er, and barriers, Ea, (both in meV) of polaron migrations in all considered paths of the Li-intercalated V2O5 system using LE and NEB methods.
Path | E r | E a | |
---|---|---|---|
LE | NEB | ||
Path-a | |||
1 → 2a | 1 | 135 | 4 |
2a → 3a | 188 | 302 | 195 |
3a → 4a | −1 | 132 | 122 |
4a → 1 | −180 | 119 | 15 |
Path-b1 | |||
1 → 2by | 120 | 235 | 205 |
2by → 3by | 10 | 228 | 218 |
3by → 1 | −130 | 121 | 109 |
Path-b2 | |||
1 → 2bx | 188 | 302 | 196 |
2bx → 2by | −67 | 148 | 21 |
2by → 3bx | 40 | 180 | 88 |
3bx → 3by | −30 | 162 | 29 |
3by → 4bx | 33 | 193 | 75 |
4bx → 1 | −164 | 123 | 21 |
Path-c | |||
1 → 2c | 7 | 284 | 166 |
2c → 3c | 146 | 302 | 179 |
3c → 1 | −153 | 161 | 25 |