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应用格林函数方法在紧束缚近似下研究了氢在担载金属表面的吸附性质。采用自洽的Anderson-Newns吸附模型,对氢在Pt/ZnO,Cu/ZnO和Ni/ZnO三种担载式复合体系表面的吸附能△E、吸附态能级E_(ad)作了计算,并讨论了金属簿层在ZnO衬底上的沉积厚度及金属-衬底相互作用对氢在该类复合体系表面的吸附性质的影响。计算表明,金属-衬底相互作用越强,氢在Pt(Cu,Ni)/ZnO体系表面的吸附能及电荷转移量越小。金属-衬底相互作用抑制了氢在金属表面的吸附。衬底对金属表面吸附性质的影响随金属层厚度的增加而减弱。
The Green’s function method was used to study the adsorption properties of hydrogen on metal-supported surfaces under tight binding approximation. The adsorption energy ΔE and the energy level E ad of the hydrogen on the surface of Pt / ZnO, Cu / ZnO and Ni / ZnO supported composite systems were calculated by the self-consistent Anderson-Newns adsorption model. The effects of metal-substrate deposition on ZnO substrate and metal-substrate interaction on the adsorption properties of hydrogen on the surface of this type of composite system were discussed. Calculations show that the stronger the metal-substrate interaction, the smaller the hydrogen adsorption capacity and charge transfer on the surface of Pt (Cu, Ni) / ZnO system. Metal-substrate interactions inhibit hydrogen adsorption on metal surfaces. The influence of the substrate on the adsorption properties of the metal surface is weakened with the increase of the thickness of the metal layer.