The activities of neutral, anionic, and cationic Au（111）, Au（100）, surface towards NO adsorption have been studied by performing and Au（310） surfaces, as well as an Au adatom on Au（111） density functional theory calculations. It was found that the activity of gold increases as the coordination number of the gold atoms decreases, and that the cationic surfaces are generally more active than the neutral and anionic surfaces. The activity of Au surfaces towards NO adsorption is attributable to the presence of low coordinated gold atoms and the concentration of positive charges on the surface. The results may enrich the understanding of NO adsorption on Au surfaces.
