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

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