Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N2 and H2
arxiv(2024)
摘要
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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