Dynamics of deuterium retention and sputtering of Li–C–O surfaces

Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li–C–O–H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.

► Bonding of lithium with carbon, hydrogen and oxygen is mixed covalent and polar. ► We use approximate quantum-mechanical approach for slow Li-C-O-H dynamics. ► Presence of lithium in carbon increases retention of hydrogen in its neighborhood. ► The simulation findings are validated by the experiments.