Mohammadreza Elahifard - Departmen of Chemical Engineering, Faculty of Engineering, Ardakan University

In this work, the density functional theory method has been employed to investigate the absorption of CO2 molecules on the 0001 (ZnO) surface. The full understanding of the interaction of carbon dioxide (CO2) with zinc oxide (ZnO) is the basis for the development of new materials containing ZnO for catalyzing CO2 into useful chemicals such as methanol. The absorbed heat is calculated on the surface of ZnO (0001) around 139 kJ.mol−1 with the PBE function, which is slightly different from the previous results. This difference is partly due to the exchange correlation functional and number of layers, because our structure of the reported information does not significantly differ.

(0001) ZnO surface, CO2 adsorption, DFT study.