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arXiv · 2402.04949

Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N2 and H2

O. Galparsoro·R. Pétuya·J. I. Juaristi·C. Crespos·M. Alducin·P. Larrégaray
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Abstract

Quasiclassical molecular dynamics simulations are performed to investigate energy dissipation to the (100) and (110) tungsten surfaces upon Eley-Rideal (ER) recombination of H2 and N2. Calculations are carried out within the single adsorbate limit under normal incidence. A generalized Langevin surface oscillator (GLO) scheme is used to simulate the coupling to phonons, whereas electron-hole (e-h) pair excitations are implemented using the local density friction approximation (LDFA). Phonon excitations are found to reduce the ER reactivity for N2 recombination, but do not affect H abstraction. In contrast, the effect of e-h pair excitations on the ER recombination cross section is small for N2, but can be important for H2. The analysis of the energy lost by the recombined species shows that most of the energy is dissipated into phonon excitations in the N2 recombination and into electronic excitations in the H2 recombination. In all cases, the energy dissipated into e-h pairs is taken away from the translational kinetic energy of the formed molecules, whereas dissipation to phonons, only significant for N2, also affects vibration. Interestingly, the electron mediated energy losses are found to be smaller in the case of N2 when surface motion is allowed.

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O. Galparsoro, R. Pétuya, J. I. Juaristi, C. Crespos, M. Alducin, P. Larrégaray. 2024-02-07. Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N2 and H2. https://doi.org/10.1021/acs.jpcc.5b04286

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