Neural Network Potential Calculations for Melamine Adsorption onto Pt (111) Comparing with Density Functional Theory

Abstract

The investigation on Pt-adsorbed melamine is important in elucidating the effect of molecular decoration on enhancement of catalytic performance for fuel cells, and is an interesting system where covalent stabilisation between the surface and molecule competes with resonance destabilisation by the coordination. The present work discussed whether graph neural network potentials can predict the adsorption structure with the competition. The most stable structure predicted by preferred potential was consistent with that by density functional theory but underestimated resonance destabilisation.