Density functional theory and molecular dynamic studies of hydrogen interaction with plasma-facing graphite surfaces and the impact of boron doping

Abstract Quantum calculations are performed on hydrogen interaction with pure or doped graphite. Particular attention is given to the influence of boron doping of the (0 0 0 1) basal plane of graphite on molecular hydrogen recombination. These structural results are also the first step of the series of Quantum Molecular Dynamics calculations which take into account the total system temperature and initial kinetic energy of the hydrogen atoms impinging the substrate. Models are also proposed for saturation coverage of graphite (0 0 0 1) terrace and (1 0 1 0) terrace edge.