水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究

摘要

Density functional theory (DFT) were used to analyze the influence of H2O molecule on the adsorption between Cl and Fe (111) surface.This paper includes stable adsorption structures,adsorption characteristics and electronic properties.Research shows Cl can be adsorbed on Top site (T site) and HCP Hollow site (H site) of Fe (111) surface stably,and the adsorption energy of H site is bigger than T site.The adsorption structures of H site changed because of the special bonding structure,when H2O molecule is added to the adsorbed system.Cl can accelerate oxidation reaction of Fe (111) surface,H2O molecule can increase Fe (111) surface dissociating,and the synergistic effect of C1 and H2O molecule reduce Fe (111) chemical stability.The Cl-Fe bond forms by means of the interaction between Cl 3p states and Fe 3d states.H2O has influence on the Cl-Fe interaction in the H site adsorption system.%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.