Graph Theory Model of Dry Reforming of Methane Using Rh(111).

The adsorption energies of intermediates of the dry reforming of methane reaction (DRM CH4 + CO2 ⇔ 2CO + 2H2) using Rh(111) are approximated. Graph theory creates descriptors of the intermediates. The information recorded in these descriptors includes the elemental identities of each atom, its neighbors, and its next-nearest neighbors. Graph theory is employed because it is a rapid approximation of more expensive density functional theory (DFT) calculations and because the descriptors created by graph theory are both human and machine interpretable. DRM contains a significant number of adsorbates, and side reactions, including reverse water-gas shift, may occur simultaneously. Therefore, DRM is well-poised for analysis by a graph theory model to predict large numbers of adsorption energies. A portion of adsorbates were calculated with DFT. Then, predictions were reported for the remaining adsorption energies not calculated with DFT.