论文部分内容阅读
构造了考虑吸附与偏析相互作用情况下无序二元合金RhxPt1-x(110)吸附氧表面的原子集团模型,其中O的覆盖度为0.5;构造了考虑杂质Ni,Cu,W对合金可能产生影响的吸附表面原子集团模型,杂质的掺入采用替位式.应用recursion方法计算了合金表面的环境敏感镶嵌能和电子结构.环境敏感镶嵌能计算表明杂质Ni,Cu和W均使O吸附RhxPt1-x(110)合金表面偏析情况发生逆转,Ni对Rh-Pt合金偏析的影响最大,其次是Cu,W对合金偏析的影响最小;电子结构计算表明杂质Ni,Cu,W存在于合金表面时,使Rh与O的共价相互作用减弱,使表面偏析发生逆转,Pt再次偏析于表面.
The atomic group model of RhxPt1-x (110) adsorbed oxygen surface was constructed considering the interaction of adsorption and segregation, in which the coverage of O was 0.5. The influence of adsorption surface atomic group model, the impurity incorporation of substitution type. Recursion method was used to calculate the environment-sensitive mosaic of the alloy surface energy and electronic structure.Environmentally sensitive mosaic calculations show that the impurities Ni, Cu and W are O adsorbed RhxPt1 The surface segregation of -x (110) alloy was reversed. Ni had the most significant effect on the segregation of Rh-Pt alloy, followed by Cu and W, which had the least effect on the segregation of the alloy. The electronic structure calculation showed that the impurities Ni, Cu and W existed on the alloy surface , The covalent interaction between Rh and O is weakened, the surface segregation is reversed, and Pt is again segregated on the surface.