Quantum study of hydrogen–oxygen–graphite interactions Original Research Article

Density functional calculations are used to study the reactions of hydrogen and oxygen atoms on the basal plane of graphite. Oxygen atoms can strongly bond to the graphite surface forming an epoxide-like structure. Hydrogen atoms can react with the adsorbed oxygen and form hydroxyl (OH) radicals. The low-energy OH radicals can be retained on the graphite surface and then they can undergo recombination with hydrogen to form water molecules which leave the surface. Both the formation of hydroxyl radicals and water molecules can occur through Eley–Rideal or Langmuir–Hinshelwood mechanisms. The Eley–Rideal mechanism is kinetically favored. The study on formation of OH radicals was completed with quantum molecular dynamics calculations (Verlet algorithm).