Scattering of diatomic molecules from graphite

Abstract

Abstract In the last years, state-to-state molecular dynamics simulations of some basic elementary processes, occurring at the gas–surface interface in a wide range of temperatures and collision energies, have been performed by adopting new potential energy surfaces. In this contribution, our attention is mostly addressed to the role of long-range forces, determining the physisorption of gaseous molecules on the surface. Such forces, formulated in terms of the improved Lennard–Jones interaction potential model, control the formation of precursor or pre-reactive state that plays a crucial role in the dynamical evolution of molecules impinging on the surface in the range of low–intermediate collision kinetic energies. The study focuses on the collisions of H2, O2, N2 and CO, initially in their ground and excited vibro-rotational levels, on a graphite surface. The resulting dispersion coefficients, which control the capture of impinging molecules, are compared and found in good agreement with those available in the literature. New selectivity and peculiarities of scattered molecules, crucial to control the kinetics of elementary chemical processes occurring at the gas–surface interfaces under thermal and sub-thermal conditions, of interest in different applied fields, are highlighted. Graphic abstract