The design and production of novel 2-dimensional materials has seen great
progress in the last decade, prompting further exploration of the chemistry of
such materials. Doping and hydrogenating graphene is an experimentally realised
method of changing its surface chemistry, but there is still a great deal to be
understood on how doping impacts on the adsorption of molecules. Developing
this understanding is key to unlocking the potential applications of these
materials. High throughput screening methods can provide particularly effective
ways to explore vast chemical compositions of materials. Here, alchemical
derivatives are used as a method to screen the dissociative adsorption energy
of water molecules on various BN doped topologies of hydrogenated graphene. The
predictions from alchemical derivatives are assessed by comparison to density
functional theory. This screening method is found to predict dissociative
adsorption energies that span a range of more than 2 eV, with a mean absolute
error <0.1 eV. In addition, we show that the quality of such predictions can
be readily assessed by examination of the Kohn-Sham highest occupied molecular
orbital in the initial states. In this way, the root mean square error in the
dissociative adsorption energies of water is reduced by almost an order of
magnitude (down to ∼0.02 eV) after filtering out poor predictions. The
findings point the way towards a reliable use of first order alchemical
derivatives for efficient screening procedures
