水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究

Xin SHI,Yilei HAO,Hongbo WANG,Yunying JIANG,Shenghui CHEN,Chunling LI,Shuangqing SUN,Songqing HU

Journal of Xinjiang University(Natural Science Edition)（2018）

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Abstract

为了探究H2O对Cl在Fe表面吸附的影响机制,采用密度泛函理论研究了H2O分子影响前后Cl在Fe (111)表面吸附的稳定构型、吸附性质以及电子特性.研究表明:Cl能够稳定吸附在Fe (111)面的Top位(T位)和HCPHollow位(H位),且H位的吸附能高于T位;由于H位吸附构型具有特殊的成键结构,引入H2O分子后,Cl在H位的吸附构型会发生改变;Cl能促进Fe (111)面氧化,H2O分子能促使Fe (111)面解离,Cl-H2O的协同作用能降低Fe(111)面的化学稳定性;Cl的3p轨道与Fe的3d轨道杂化耦合形成Cl-Fe键,H2O分子引入后能改变H位吸附Cl-Fe键的成键性质.

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Key words

condensed matter physics,influence rule,density function theory,adsorption

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