Galparsoro Oihana, Pétuya Rémi, Busnengo Fabio, Juaristi Joseba Iñaki, Crespos Cédric, Alducin Maite, Larregaray Pascal
CNRS, ISM, UMR5255, F-33400 Talence, France.
Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain.
Phys Chem Chem Phys. 2016 Nov 23;18(46):31378-31383. doi: 10.1039/c6cp06222a.
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering. The hot-atom recombination, which involves hyperthermal diffusion of the impinging atom on the surface, is significantly affected by the dissipation of energy mediated by electron-hole pair excitations at low coverage and low incidence energy. This issue is of importance as this abstraction mechanism is thought to largely contribute to molecular hydrogen formation from metal surfaces.
通过分子动力学模拟，我们预测非绝热电子激发的纳入会影响氢散射从W(110)表面预吸附氢的抽象动力学。热原子复合涉及撞击原子在表面的超热扩散，在低覆盖率和低入射能量下，电子 - 空穴对激发介导的能量耗散会对其产生显著影响。由于这种抽象机制被认为在很大程度上有助于从金属表面形成分子氢，所以这个问题很重要。
