Table 1 Computed and experimental diffusion coefficients of OH− in various media and conditions (units: 10−5cm2.s−1)

From: Versatile electrification of two-dimensional nanomaterials in water

Medium

Conditions

\(D^{//}\)

\(D^ \bot\)

D iso

h-BN

PBE-D3

7.10 ± 1.62

0.46 ± 0.65

 

Graphene

PBE-D3

12.00 ± 3.95

0.07 ± 0.11

 

D2O

PBE-D3

  

4.46 ± 1.31

D2O

PBE

  

18.2 ± 3.718

D2O

PBE-TS

  

8.3 ± 1.618

D2O

PBE0-TS

  

3.7 ± 0.418

H2O

Exp.

  

5.419,28, 5.219,29

D2O

Exp.

  

3.219,28, 3.119,29

  1. \(D^{//}\) and \(D^ \bot\) respectively correspond to lateral and vertical diffusion with respect to the surface, while Diso refers to isodirectional diffusion. Values obtained in the present work are written in bold font and the corresponding errors (standard deviations) were estimated by block analysis of linear regressions over mean square displacements of the anion.
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