Abstract
The atomic layer deposition (ALD) of platinum on carbon supports has been studied extensively due to the wide potential application in microelectronics and catalysis. The initial reaction mechanism of atomic layer deposited platinum on a hydroxylated graphene surface has been investigated using density functional theory (DFT). Methylcyclopentadienyl trimethylplatinum (MeCpPtMe3) and molecular oxygen were adopted as precursors. In addition, finite temperature calculations were performed to investigate the effect of process conditions. The free energies were calculated at temperatures 200°C and 300°C with pressure of 1Pa. The results obtained from the simulations were compared and correlated with available literature.