Based on density functional theory(DFT),in this paper,the adsorption properties of H2 S,HCN,PH3 on the FeO(100)surface were studied.Four adsorption sites:Fe-top,O-top,Hollow and Bridge sites,were considered on the FeO(100)surface.The results are as follows:the adsorption energy(=-1.02 eV)of H2S on the O-top site is smallest,suggesting that it 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.Similar to H2S,O-top site is also the most stable adsorption site(with the adsorption energy of-1.11 eV)of PH3.When H2S is absorbed on O-top site,the charge transfer between the H2S and FeO(100)surface is largest,indicating that this adsorption configuration is the most stable.While HCN is absorbed on Hollow site on FeO(100)surface,the amount of charge transfer is largest,suggesting 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 for H2S.The density of states curves of H2S and PH3 move to the lower energy levels as a whole and the peak values decrease after absorbed on O-top site,this makes the adsorption structure becomes more sta-ble.However,when HCN is adsorbed on the Hollow site,the density of state curve moves to the low region over-all,and the adsorption system becomes more stable.
关键词
密度泛函理论/H2S/HCN/PH3/吸附能
Key words
Density functional theory/H2 S/HCN/PH3/Adsorption energy
万方数据