First-principles study of atomic oxygen adsorption on boron-substituted graphite

Adsorption of atomic oxygen on boron-substituted graphite has been investigated using first-principles pseudopotential density functional method with the local density approximation. Different adsorption sites on periodic basal and prismatic surfaces have been investigated and compared. Generally, adsorption of atomic oxygen is most favorable on the zigzag surface and then armchair and basal surfaces. Mulliken population and density of states have been calculated to determine the charge distribution of the adsorption sites, confirming a chemisorption interaction between adsorbed oxygen atom and boron-substituted graphite. The oxygen atom prefers to bond with the boron atom rather than with the carbon atom. By comparing the calculated adsorption energies and C–O bond lengths on different surfaces, we found that boron substitutions on zigzag and armchair surfaces have opposing effects (inhibition and catalysis) on carbon oxidation.