CAJ | 학술논문

通过密度泛函理论计算了单个甲酸分子吸附在团簇PdnAum（2≤m＋n≤4）上的构型，得到了其稳定构型．吸附能从0．698eV到0．999eV，其中两个位置的吸附较强，分别是羰基氧和羟基氧，而羰基氧上的吸附能量比较大，构型尤为稳定．还发现金的掺杂加强了钯金属团簇与甲酸的吸附，而以不同比例组合的合金的较稳定的吸附位置都是钯原子．在PdnAum（2≤m＋n≤4）合金与甲酸的吸附构型中，PdnAum的吸附能最大（0．999eV），对甲酸表现出最强的化学活性．
통과밀도범함이론계산료단개갑산분자흡부재단족PdnAum（2≤m＋n≤4）상적구형，득도료기은정구형．흡부능종0．698eV도0．999eV，기중량개위치적흡부교강，분별시탄기양화간기양，이탄기양상적흡부능량비교대，구형우위은정．환발현금적참잡가강료파금속단족여갑산적흡부，이이불동비례조합적합금적교은정적흡부위치도시파원자．재PdnAum（2≤m＋n≤4）합금여갑산적흡부구형중，PdnAum적흡부능최대（0．999eV），대갑산표현출최강적화학활성．
In this paper, the adsorption of the formic palladium- gold Pd,Aum clusters of low nuclearity (n + acid (HCOOH) molecules on small bimetallic m ~〈 4) has been studied using the density functional theory (DFT). Two kinds of adsorption configurations are considered: carbonyl or hydroxyl oxygen group of HCOOH is attached to the Pd or Au site of Pal,Aura clusters. Adsorption is strong, ranging from 0.698eV to 0.999eV. Au - doping enhances the interaction of HCOOH with Pd cluster on the basis of the calculated adsorption energies. Among of all studied PdlAu2 clusters, PdlAu2 cluster exhibits the strongest chemical activity toward HCOOH with adsorption energy 0. 999 eV and shows highest chemical activity to HCOOH.