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利用基于密度泛函GGA-r PBE方法的平板模型研究SO2和H2O在面心立方金属Cu(100)表面的共吸附行为。SO2和H2O在Cu(100)表面单分子吸附的计算结果表明,在覆盖度为0.25分子层和0.5分子层的情况,二者均不能以化学键的形式吸附在Cu(100)表面上。针对SO2和H2O在Cu(100)表面的共吸附行为,计算弛豫后的吸附结构、吸附能和电子性质(包括差分电荷密度、价电荷密度、Bader电荷分析和分态密度分析)。结果表明,覆盖度为0.25分子层时,H2O和SO2以化学吸附的形式各自吸附在表面不同Cu原子上;覆盖度为0.5分子层时,H2O分子解离成OH和H,OH吸附在表面Cu原子上,而H与SO2键合后共同远离表面。
The co-adsorption behavior of SO2 and H2O on the face-centered cubic Cu (100) surface was investigated by using a flat plate model based on the density functional GGA-r PBE method. The calculation results of the single molecule adsorption of SO2 and H2O on Cu (100) surface show that both of them can not be chemically bonded to the surface of Cu (100) in the case of 0.25 molecular layer and 0.5 molecular layer. According to the co-adsorption behavior of SO2 and H2O on Cu (100) surface, the adsorption structure, adsorption energy and electronic properties (including differential charge density, valence charge density, Bader charge analysis, The results show that when the coverage is 0.25, H2O and SO2 adsorb on the different Cu atoms by chemical adsorption. When the coverage is 0.5, the H2O molecules dissociate into OH and H, and OH adsorbs on the surface Cu Atoms, while H and SO2 are bonded together away from the surface.