First-principles Study Of CuO-doped Ag Nanocomposites

The key to achieve the progress of science and technology in the filed of material science is understanding and regulating the property of materials at the dimension of atomic and molecular.CuO nanocomposites exhibit high catalytic properties in the field of industrial catalysis,which is closely related to the microstructure of the materials.Therefore,it is of great theoretical and practical significance for the development of new and efficient catalyst materials to develop the basic theory of CuO composites by first-principles.The CuO composites with Ag doped were investigated using the first-principle calculations based on the density functional theory,the influence of doping Ag atoms on the microstructure,electronic structure,adsorption properties and catalytic performance of CuO materials is elucidated.Which can lay theoretical foundation for improving the catalytic performance and developing a controllable preparation process of Ag/CuO composites.In this project,the CuO?111?surface is chosen as an object of study,and the doping behavior of Ag atoms on this surface were investigated.The calculation results of binding energy and formation enthalpy of each doping model show that the Ag doped CuO?111?surface formed by Cu₁ atom replaced by the doped Ag atom is the most stable structure.The analysis results of the density of state indicate that the forming of Ag-O bond between doped Ag atom and the O atom on the surface.The results of Muliken charge population show that the chemical activity of CuO?111?surface increased with the doping of Ag atoms,so that Ag/CuO?111?surface will provides a better chemical environment for the adsorption and catalytic reaction than CuO?111?surface.The adsorption of NO molecules were investigated on the basis of the above studies,which can elucidate the effect of doping of Ag atoms on the adsorption properties of CuO.The decomposition reaction process of H₂O₂ on the surface of CuO?111?and Ag/CuO?111?were simulated,and the decomposition mechanism of H₂O₂ on these two kinds of surface as well as the influence of Ag atoms doping on the catalytic performance of CuO were clarified.The results show that the adsorption and catalytic properties of CuO can significantly improved with the doping of Ag atoms,and H₂O₂ has the same decomposition mechanism on the CuO?111?surface and Ag/CuO?111?surface:H₂O₂2OHH₂O+O.Finally,it was found that the catalytic activity of CuO to the H₂O₂ decomposition reaction can significantly improved with the doping of Ag through the catalytic experiments of the H₂O₂ decomposition reaction.Which is in agreement with the theoretical results of the first principle calculation.