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Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2

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Abstract

Adiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron–hole pair excitations in hot-atom and Eley–Rideal H2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous results for W(110). In the two surfaces, hot-atom abstraction cross sections are drastically reduced due to the efficient energy exchange with electronic excitations at low incident energies and low coverage, while the effect on Eley–Rideal reactivity is negligible. As the coverage increases, the projectile energy is more efficiently dissipated into the other adsorbates. Consequently, the effect of electronic excitations is reduced. As a result, the reactivity and final energy distributions of the formed H2 molecules are similar for both abstraction mechanisms.

Graphical abstract: Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2

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Publication details

The article was received on 11 Jun 2018, accepted on 24 Jul 2018 and first published on 28 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03690J
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2

    O. Galparsoro, H. F. Busnengo, A. E. Martinez, J. I. Juaristi, M. Alducin and P. Larregaray, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP03690J

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