Extended Data Fig. 1: Stabilisation of CH3OH clusters on MgO(001) through H-bonding and dissociation.
From: An accurate and efficient framework for modelling the surface chemistry of ionic materials
Adsorption enthalpy Hads (per molecule) calculated with the autoSKZCAM framework and 6 different density functional approximations for CH3OH on MgO(001). These are compared against TPD measurements by Günster et al.69. We consider the tilted and parallel adsorption configuration of a single CH3OH molecule on MgO(001) as well as a molecularly adsorbed and dissociated tetramer. The Hads of the latter was computed by adding an additional term, Ediss, onto the molecularly adsorbed tetramer, as discussed in Supplementary Section 8E. The experimental error on Hads for this system is based on temperature programmed desorption analysis by Campbell and Sellers23, taken as twice the standard deviation in the predicted pre-exponential factor against a test set of ~ 20 adsorbed molecules (Supplementary Section 11). The autoSKZCAM simulation errors are the root squared sum of several contributions described in Supplementary Section 9, with the majority arising from errors using a geometry optimised by density functional theory, which we estimate as twice the root-mean-squared-error from an ensemble of 6 density functional approximations.
