Fig 1.
(Carbon atoms shown in middle gray, and H atoms shown in light gray).
Fig 2.
Optimized geometry structure of oxygen molecule adsorbed on the graphite withdifferent oxygen-containing functional groups.
(Carbon atoms shown in middle gray, oxygen atoms shown in red and H atoms shown in light gray).
Table 1.
The main parameters of geometry structure and adsorption energy.
Table 2.
Mulliken atomic charges.
Fig 3.
Final configuration of single oxygen atom adsorbed on the surface of graphite.
Table 3.
The main parameters of geometry structure and adsorption energy.
Fig 4.
Final optimized geometry structure of single oxygen atom adsorbed on the graphite with quinone functional groups.
Fig 5.
Final optimized geometry structure of oxygen atom adsorbed on the graphite with carbonyl functional groups.
Fig 6.
Final optimized geometry structure of single oxygen atom adsorbed on the graphite with hydroxyl functional groups.
Fig 7.
Final optimized geometry structure of single oxygen atom adsorbed on the graphite surface with carboxyl functional groups.
Table 4.
Sumarize of the main parameters of geometry structure and adsorption energy.
Table 5.
Mulliken atomic charges.