【摘要】 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。更多还原

【Abstract】 The adsorption properties of hydrogen on the supported-metal surfaces are investigated using the Green function method within the framework of tight-binding approximation. The adsorption energy ΔE and the adatom state energy Ead, for hydrogen adsorption on Pt/ZnO, Cu/ZnO and Ni/ZnO composite systems are calculated by employing the self-consistent An-derson-Newns adsorption theory. The effects of the metal-support interaction on the adsorption properties of hydrogen on supported-metal surfaces are discussed. It is found that the stronger the metal-support interaction is, the less the adsorption energy and charge transfer for H on Pt(Cu,Ni)/ZnO become. The metal-support interaction impedes hydrogen adsorption on the metal surfaces. This effect becomes weak as the metal film grows thick.更多还原