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. 2019 Jun 21;9(34):19483–19494. doi: 10.1039/c9ra02923k

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