Atomic hydrogen adsorption on lithium-doped graphite surfaces Original Research Article

The effects of lithium doping of pristine and defective graphite surfaces on hydrogen adsorption are studied by the first-principles Plane-Wave Density Functional Theory. The surface defects are simulated by a single atomic vacancy. The DFT calculation is corrected for long-range effects through semi-empirical London terms for each constituent of the system. The lithium doping of the graphite surfaces notably reinforces hydrogen atom binding. Qualitative comparison with experimental results is given using the lithium 1s energy level shifts induced by the atomic vacancy and/or hydrogen trapping.