Kinetic Monte Carlo Studies of Hydrogen Abstraction from Graphite
arXiv:0807.0108 · doi:10.1063/1.2913238
Abstract
We present Monte Carlo simulations on Eley-Rideal abstraction reactions of atomic hydrogen chemisorbed on graphite. The results are obtained via a hybrid approach where energy barriers derived from density functional theory calculations are used as input to Monte Carlo simulations. By comparing with experimental data, we discriminate between contributions from different Eley-Rideal mechanisms. A combination of two different mechanisms yields good quantitative and qualitative agreement between the experimentally derived and the simulated Eley-Rideal abstraction cross sections and surface configurations. These two mechanisms include a direct Eley-Rideal reaction with fast diffusing H atoms and a dimer mediated Eley-Rideal mechanism with increased cross section at low coverage. Such a dimer mediated Eley-Rideal mechanism has not previously been proposed and serves as an alternative explanation to the steering behavior often given as the cause of the coverage dependence observed in Eley-Rideal reaction cross sections.
14 pages, 11 figures
References in corpus (5)
- Molecular Hydrogen Formation on Astrophysically Relevant Surfaces
- Efficiency of Molecular Hydrogen Formation on Silicates
- Laboratory Synthesis of Molecular Hydrogen on Surfaces of Astrophysical Interest
- Molecular Hydrogen Formation on Ice Under Interstellar Conditions
- Monte Carlo simulations of H2 formation on stochastically heated grains
Cited by in corpus (9)
- Understanding adsorption of hydrogen atoms on graphene
- Chemistry of Dark Clouds: Databases, Networks, and Models
- Reaction Networks For Interstellar Chemical Modelling: Improvements and Challenges
- Chemical evolution of turbulent protoplanetary disks and the Solar nebula
- Photodissociation and X-Ray Dominated Regions
- Structure and stability of small H clusters on graphene
- When sticking influences H2 formation
- H2 reformation in post-shock regions
- A kinetic Monte Carlo study of desorption of H2 from graphite (0001)