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. 2020 Jan 21;13(4):771–783. doi: 10.1002/cssc.201902860

Table 11.

Calculated forward (for) and reversed (rev) activation energies (Ea ) for the investigated diffusion pathways across the different steps on Na(110).[a]

Pathway

Eafor  [eV]

Earev  [eV]

E 00E 01

0.29

0.10

E 00E 01 (Ex.)

0.28

0.09

E 10E 11 (Ex.)

0.31

0.04

E 10E 12

0.36

0.09

E 10E 12 (Ex.)

0.37

0.10

E 13E 11 (Ex.)

0.19

0.08

E 20E 21

0.35

0.09

E 20E 21 (Ex.)

0.27

0.00

E 20E 22 (Ex.)

0.30

0.03

E 30E 31

0.42

0.19

E 30E 31 (Ex.)

0.25

0.02

E 30E 32 (Ex.)

0.27

0.04

[a] All values were calculated by means of DFT‐PBE.