Effects of Pd doped Cu surface on CO2 and H2O formation in methane total oxidation

To achieve the goal of green and low-carbon sustainable development, the catalytic combustion of methane is particularly important. Based on the density functional theory, CO2 and H2O formation in the process of CH4 oxidation has been calculated on Cu25, Pd2Cu23 and Pd6Cu19. The results show that the addition of Pd changes the adsorption site of some reactive species and increased the adsorption strength. For Cu25, the optimal reaction path is CH*+O* & RARR; C*+OH*(+O*) & RARR; CO*+O* & RARR; CO2*. For Pd2Cu23 and Pd6Cu19, the optimal reaction path is CH*+O* & RARR; CHO* & RARR; CO*+H*(+O*) & RARR; CO2*. Adding Pd significantly reduces the energy barrier when water is generated, and the optimal reaction paths are OH*+OH*& RARR;H2O*+O*. Studying on noble metal doping on the activity of Cu catalyst at atomic level is able to provide guidance for the development of catalyst for methane efficient conversion.