H2S、HCN、PH3在FeO（100）表面吸附的密度泛函理论研究

基于密度泛函理论研究了H2S、HCN、PH3 在FeO(100)表面的吸附行为，其吸附位点主要考虑四个：Fe-top(铁顶位)、O-top(氧顶位)、Hollow(空位)、Bridge(桥位)。结果表明H2S吸附在O-top吸附位点的吸附能最小，为-1.02ev，即在该位点的吸附体系最稳定。当HCN吸附在FeO(100)表面时，各吸附位点的稳定顺序为Hollow>Fe-top>Bridge>O-top。PH3 的最稳定的吸附位点与H2S的一致，为O-top吸附位点，其吸附能为-1.11ev。当H2S吸附在O-top吸附位点时，H2S与FeO（100）表面的电荷转移量最多，说明该吸附构型最稳定，而HCN吸附在FeO(100)表面，在Hollow吸附位点的电荷转移量最多，也即该吸附位点属于最稳定吸附位点。PH3与FeO（100）表面之间的电荷转移量最多的吸附位点与H2S的相同。当H2S和PH3吸附在O-top吸附位点时，吸附后的态密度曲线整体向低能级移动，峰值降低，其吸附结构变得更加稳定。而HCN吸附在Hollow位点时，吸附后的HCN态密度曲线向能量更低的区域移动，吸附体系变得更稳定。

Density Functional Theory Study of the H2S、HCN、PH3 Adsorption on the FeO（100）Surface

Based on density functional theory (DFT) in this paper, the adsorption property of H2S、HCN、PH3 on the FeO(100) surface was studied.Four adsorption sites were considered on the FeO(100) surface:Fe-top, O-top, Hollow and Bridge sites.The results are as follows：the adsorption energy of H2S on the O-top site is smaller,which is -1.02ev,this means that is the most stable site on the FeO(100) surface.When HCN is absorbed on the FeO(100) surface, the stable adsorption sequence is：Hollow>Fe-top>Bridge>O-top.O-top site is the most stable adsorption site of PH3，that is the same as H2S with the adsorption energy of -1.11ev.When H2S is absorbed on O-top site，the charge transfer between the H2S and FeO(100) surface is larger, which indicates that the adsorption configuration is the most stable.While HCN absorbes on Hollow site on FeO(100) surface，the amount of charge transfer is larger, which shows that the Hollow site is the most stable site.As for PH3，The adsorption site with the most charge transfer between PH3 and FeO (100) surface is the same as that of H2S.The density of states curves of H2S and PH3 move to the lower energy level as a whole and the peak value decreases after absorbing on O-top site，this makes the adsorption structure becomes more stable.However, when HCN is adsorbed on the Hollow site, the density of state curve moves to the low region overall, and the adsorption system becomes more stable.