Inelastic Surface Scattering of Vibrationally Excited N2: Role of Multi-Quantum De-Excitations
Abstract
Abstract Non-equilibrium plasmas generate substantial populations of vibrationally excited molecules, which are considered to be an important driver for plasma-assisted catalysis. Despite its importance for modelling energy loss processes in plasmas in general and plasma catalysis in particular, vibrational energy transfer at plasma–surface interfaces is a poorly characterized process. In particular, vibrationally inelastic scattering is commonly represented using simplified assumptions in kinetic plasma models. Here, we establish a methodology connecting state-of-the-art first-principles-based molecular dynamics simulations from surface dynamics with plasma kinetic modeling of molecule–surface interactions. Using N2 scattering from Ru(0001) as a representative plasma–catalyst system, we benchmark molecular-dynamics simulations of vibrationally inelastic collisions against molecular beam experiments from the surface science community. The validated simulations provide state-to-state vibrational scattering probabilities, enabling microscopic description of surface-induced excitation and quenching in plasma kinetic models. We find that molecule–surface collisions induce multi-quantum vibrational de-excitations, a relaxation pathway not accounted for in existing plasma kinetic descriptions. Such transitions may substantially influence vibrationally excited N2 populations and lifetimes and, consequently, predictions of plasma chemistry and plasma-assisted catalytic performance.…
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