H_(2)S、HCN、PH_(3)在FeO(100)表面吸附的密度泛函理论研究  被引量:1

Density functional theory study of the H_(2)S, HCN, PH_(3) adsorption on the FeO(100)surface

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作  者:杨蒙 彭国建 刘永军 张艳琨 杨春晓 夏福婷 张秋林[2] YANG Meng;PENG Guo-Jian;LIU Yong-Jun;ZHANG Yan-Kun;YANG Chun-Xiao;XIA Fu-Ting;ZHANG Qiu-Lin(Key laboratory of Resource Clean Conversion in Ethnic Regions,School of Chemistry and Environment,Yunnan Minzu University,Kunming 650500,China;Faculty of Environmental Science and Engineering,Kunming University of Science and Technology,Kunming 650500,China)

机构地区:[1]云南民族大学化学与环境学院云南省高校民族地区资源清洁转化重点实验室,昆明650500 [2]昆明理工大学环境与工程学院,昆明650500

出  处:《原子与分子物理学报》2024年第1期29-36,共8页Journal of Atomic and Molecular Physics

基  金:国家自然科学基金(21966033,21567030)。

摘  要:基于密度泛函理论研究了H_(2)S、HCN、PH_(3)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H_(2)S吸附在O-top吸附位点的吸附能最小,为-1.02 eV,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.PH_(3)的最稳定的吸附位点与H_(2)S的一致,为O-top吸附位点,其吸附能为-1.11 eV.当H_(2)S吸附在O-top吸附位点时,H_(2)S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.PH_(3)与FeO(100)表面之间的电荷转移量最多的吸附位点与H_(2)S的相同.当H_(2)S和PH_(3)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.Based on density functional theory(DFT), in this paper, the adsorption properties of H_(2)S, HCN, PH_(3)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 H_(2)S 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 H_(2)S, O-top site is also the most stable adsorption site(with the adsorption energy of-1.11 eV) of PH_(3). When H_(2)S is absorbed on O-top site, the charge transfer between the H_(2)S 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 PH_(3), the adsorption site with the most charge transfer between PH_(3)and FeO(100) surface is the same as that for H_(2)S. The density of states curves of H_(2)S and PH_(3)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 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.

关 键 词:密度泛函理论 H_(2)S HCN PH_(3) 吸附能 

分 类 号:O47[理学—半导体物理]

 

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