Fig. 2.

Free energy profiles and stable configurations. a Potentials of mean force of an aqueous hydroxide (O^*H)⁻ with respect to the O^* distance from the h-BN (top) and the graphene (bottom) sheets. The position of the Gibbs dividing surface (GDS), derived by adapting the calculation of ref. ⁴⁸, and the position of the free energy reference are respectively indicated by vertical blue and horizontal black dotted lines. Error bars correspond to standard deviations (see Supplementary Methods). b Atomistic configurations corresponding to the chemisorbed hydroxide on h-BN (top) and the anion physisorbed at 3.9 Å from graphene (bottom) are displayed with details of the solvation shells (insets). The hydroxide, hydrogen, boron, carbon, nitrogen and oxygen atoms are respectively represented in cyan, orange, grey, blue, and red