Catalytic Oxygen Activation on Helical Gold Nanowires

Oxygen activation on one-dimensional (1D) gold nanotube T(6,0) and nanowire W6-1 was investigated using first principles density functional methods (DFT). It is found that the oxygen adsorption strength on T(6,0) is unexpectedly weak, whereas W6-1 with inner Au–Au bonds is more active for O 2 adsorption. To further promote the catalyzed oxygen activation, we proposed and evaluated two working strategies, including imposing a small strain along the axial direction and doping alien transition metal (TM) atoms. Specifically, 4% compression or doping Pt atoms can decrease the O 2 dissociation barriers from 0.85 eV to a more desired 0.6 eV. The analysis of electronic structures and charge density difference revealed that the inner Au–TM bond can decrease the filling degree of the Au-d z 2 orbital and, thus, improve the oxygen activity.