Extended Data Fig. 5: N2O on MgO(001) adopts a parallel configuration.
From: An accurate and efficient framework for modelling the surface chemistry of ionic materials
Adsorption enthalpy Hads calculated with the autoSKZCAM framework and 6 different density functional approximations for the parallel (orange) and tilted (purple) adsorption configuration of N2O on MgO(001). These are compared against TPD measurements by Lian et al.72. 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.
