O2 dissociative adsorption on the Cu‐, Ag‐, and W‐doped Al(111) surfaces from DFT computation

The O 2 adsorption and dissociation on M‐doped (M = Cu, Ag, W) Al(111) surface were studied by density functional theory. The adsorption energy of adsorbate, the average binding energy and surface energy of Al surface, and the doping energy of doping atom were calculated. All the doped atoms can be stably combined with Al atoms, while being slightly embedded in the surface to a certain depth. The TOP‐type surfaces are the most stable doped surfaces for O 2 adsorption, which is related to the orbital hybridization between the adsorbate and the surface atoms, the electronegativity, and the orbital energy level of the doping atoms. Moreover, the O atoms and doping atoms contribute significantly to the density of states (DOS), especially the O‐ p orbital electrons and the d orbital electrons of doping atoms. The degree of O 2 dissociation is related to the doping atoms on Al surfaces, and the doping atoms actually resist the dissociation of O 2 . W atoms have the best resistance effect on the O 2 dissociation as compared with Cu and Ag atoms, especially W‐1NN surface, which has both large barrier energy and reaction energy.