N-doped ZnO nanosheets: towards high performance two dimensional catalysts

Recently, catalytic activity of atomically thin two dimensional (2D) materials has attracted great interest. In this paper, via first principles calculations, we show for the first time that N-doped 2D one-atom-thick ZnO nanosheets exhibit high catalytic activity towards CO oxidation. A pristine 2D ZnO nanosheet is chemically inert and as a result, CO and O2 molecules do not chemically bind on the nanosheet. Our calculations predict that the N doping activates the ZnO sheet, leading to strong CO and O2 adsorptions. We further show that the CO oxidation catalyzed by the N-doped 2D ZnO sheet has a low reaction barrier around 0.5 eV. Besides high catalytic activity, the N-doped 2D ZnO sheet also demonstrates intriguing electronic and magnetic properties. These findings provide new opportunities for the future development of high performance 2D catalysts.