The O₂ 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 O₂ 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 O₂ dissociation is related to the doping atoms on Al surfaces, and the doping atoms actually resist the dissociation of O₂. W atoms have the best resistance effect on the O₂ dissociation as compared with Cu and Ag atoms, especially W‐1NN surface, which has both large barrier energy and reaction energy.

中文翻译：

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通过DFT计算，在Cu，Ag和W掺杂的Al（111）表面上O2分解吸附

通过密度泛函理论研究了M掺杂（M = Cu，Ag，W）Al（111）表面上O _2的吸附和解离。计算了被吸附物的吸附能，Al表面的平均结合能和表面能以及掺杂原子的掺杂能。所有的掺杂原子都可以与Al原子稳定地结合，同时稍微嵌入到表面一定深度。TOP型表面是O ₂吸附最稳定的掺杂表面，这与被吸附物和表面原子之间的轨道杂化，电负性和掺杂原子的轨道能级有关。此外，O原子和掺杂原子对态密度（DOS）尤其是Op的贡献很大。轨道电子和掺杂原子的d轨道电子。O _2的解离度与Al表面的掺杂原子有关，掺杂原子实际上抵抗O ₂的解离。与铜和银原子相比，W原子对O _2的离解具有最好的抵抗作用，尤其是W -1NN表面，它具有大的势垒能和反应能。