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In honoring the seminal contribution of Henry Eyring and Michael Polanyi whofirst introduced the concept of potential energy surfaces (PESs) to describechemical reactions in gas-phase [Z. Phys. Chem. 12, 279-311, (1931)], this workcomes to review and assess state-of-the-art approaches towards first-principlebased modeling in the field of gas-surface dynamics. Within theBorn-Oppenheimer and frozen surface approximations, the O2-Ag(100) interactionenergetics are used as a showcase system to accentuate the complex landscapeexhibited by the PESs employed to describe the impingement of diatomics onmetal substrates and draw attention to the far-from-trivial task ofcontinuously representing them within all six molecular degrees of freedom. Tothis end, the same set of ab initio reference data obtained within DensityFunctional Theory (DFT) are continuously represented by two differentstate-of-the-art high-dimensional approaches, namely the Corrugation-ReducingProcedure and Neural Networks. Exploiting the numerically undemanding nature ofthe resulting representations, a detailed static evaluation is performed onboth PESs based on an extensive global minima search. The latter provedparticularly illuminating in revealing representation deficiencies which affectthe dynamical picture yet go otherwise unnoticed within the so-called"divide-and-conquer" approach.

Ready, set and no action: A static perspective on potential energy surfaces commonly used in gas-surface dynamics