Theoretical study of hydrogen interaction with defective graphitic like surfaces

摘要

Interaction of atomic hydrogen with amorphous graphitic-like surfaces have been investigated by means of full DFT/GGA calculations. Amorphous structures have been modelled as a combination of different topological defects within the perfect graphene layers. Carbon atoms neighbouring defective sites have been analyzed as preferential sites for hydrogen chemisorption. Adsorption and desorption energy barriers have been investigated. The obtained results are compared with the data on hydrogen adsorption on perfect graphitic surfaces.