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H(D) → D(H) + Cu(111) collision system: molecular dynamics study of surface temperature effects
1Departmet of Physics, Faculty of Arts and Sciences, Kastamonu University, Kuzeykent TR-37100 Kastamonu, Turkey. cvurdu@kastamonu.edu.tr
The Journal of Chemical Physics
|May 3, 2011
Summary
This study used molecular dynamics to simulate hydrogen atom reactions on a flexible copper surface at various temperatures. The hot-atom process dominated over the Eley-Rideal mechanism, with subsurface penetration more frequent than sticking.
Area of Science:
- Surface Science
- Chemical Physics
- Computational Chemistry
Background:
- Understanding gas-surface interactions is crucial for catalysis and materials science.
- Previous studies often treated surfaces as rigid, neglecting dynamic effects.
- The behavior of hydrogen isotopes on metal surfaces is of significant interest.
Purpose of the Study:
- To investigate the reaction dynamics of gas-phase H/D atoms with adsorbed D/H on a flexible Cu(111) surface.
- To explore the influence of surface temperature and coverage on reaction channels.
- To compare the significance of different reaction mechanisms, including hot-atom and Eley-Rideal processes.
Main Methods:
- Quasiclassical constant energy molecular dynamics simulations were employed.
- A flexible multi-layer slab model with an embedded-atom potential energy function was used.
- A modified London-Eyring-Polanyi-Sato (LEPS) potential was developed using density functional theory (DFT) calculations.
Main Results:
- Significant energy transfer to the flexible surface lattice was observed, impacting collision dynamics.
- The hot-atom process was found to be more dominant than the direct Eley-Rideal mechanism.
- Subsurface penetration occurred at a higher rate than sticking of incident atoms to the surface.
Conclusions:
- The flexibility of the Cu(111) surface and its temperature significantly influence hydrogen atom reaction dynamics.
- The hot-atom mechanism plays a key role in the reaction pathways.
- Subsurface penetration is a major fate for incident hydrogen atoms on this surface system.
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