O3分子在CuO(110)面吸附的密度泛函理论研究

应用密度泛函理论研究了O3分子在2×1 CuO(110)面(S1)和掺杂一个Fe原子的2×1 CuO(110)面(S2)的吸附过程和电子特性. 计算结果表明, O3分子与表面S1和S2有很强的相互作用, O3分子在表面吸附反应的活化能和反应能均为负值, 反应很容易进行. 态密度和电荷密度分析结果进一步证实了O3分子在S1上吸附是桥位化学吸附, 形成表面臭氧化物, 在S2上吸附分解为1个被吸附的表面氧原子和1个自由氧分子. 电子特性分析表明, O3分子与S1和S2相互作用的本质是O3分子的价轨道2p与CuO(110)表面杂化轨道的相互作用.

Density Functional Theory Study of Ozone Adsorption on CuO(110) Surface

Adsorption processes and electronic properties of ozone molecule on 2×1 CuO(110) surface(S1) and Fe-doped 2×1 CuO(110) surface(S2) were studied using density functional theory(DFT). Results showed that the interactions between ozone molecule and the two surfaces were furious, and the energies of barriers and the energies of reactions were negative, which showed that the reactions could easily happen on the surface systems. According to the analysis of density of state and charges density, we found that ozone molecular was chemically adsorbed on the bridge site of S1 as ozonide, and ozone molecule decomposed into one adsorbed surface oxygen atom and one free oxygen molecule. The results of theoretical calculation showed that the essence of the adsorption of ozone molecule on S1 and S2 is related to the interaction between the valence orbital of ozone molecule and hybridized surface orbital of the metal-oxide surface.