Abstract

Using the density functional theory with the generalized gradient approximation, we have examined the stability and the catalytic properties of Au16 gold cage structure supported on graphane. The substantially improved stability is confirmed by the first-principles molecular dynamics simulation at the temperature above 500 K. The energy barrier is only 0.47 eV for the Langmuir–Hinshelwood oxidation process for a CO coadsorbed on catalyst with an O2 molecule. The following Eley–Rideal oxidation process can happen almost simultaneously for its low activation barrier of ∼0.13 eV. A simple model to mimic the situation of the full coverage of CO on gold catalyst can experience oxidation by overcoming 0.63 eV energy barrier, which suggests the CO tolerant property of the complex graphane-based gold catalyst.