CLASSICAL TRAJECTORY STUDY OF METHANE REACTIVE STICKING ON Pt(111), Ni(111), and Ir(111)

A. LOZANO; X. SHEN; MOIRAGHI, R; DONG, W.; BUSNENGO, H.F.

Madrid

Workshop; 16th workshop Dynamical Phenomena at Surfaces (WDPS); 2014

In this talk we will present recent results of quasi-classical trajectory (QCT) calculations based on reaction-specific reactive force fields (RFFs) built from Density Functional Theory (DFT) total energy data. First, we will illustrate the possibilities of Tersoff-like RFFs to provide an accurate representation of high dimensional molecule-surface potential energy surfaces (PES), through the comparison of RFF- and DFT-total energies for methane interacting with Pt(111), Ni(111), and Ir(111). Then, we will present QCT results, by focusing on the role of the PES corrugation and anisotropy, ioptopic effects and vibrational-mode- and bond-selectivity for deuterated isotopologues of methane, effects of surface relaxation and surface temperature. Finally, we will briefly discus advantages and limitations of RFF-based QCT calculations as well as perspectives, in the light of the comparison with available experimental data.