水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究

石鑫; 郝义磊; 王洪博; 姜云瑛; 陈生辉; 李春玲; 孙霜青; 胡松青

doi:10.13568/j.cnki.651094.2018.02.010

您当前的位置：

首页 >

文章列表页 >

水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究

数理科学 | 更新时间：2026-01-21

- 水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究
- 水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究
- 新疆大学学报（自然科学版中英文） 2018年35卷第2期页码：182-187
- 作者机构：
  
  1. 中石化西北油田分公司石油工程技术研究院
  2. 中国石油大学(华东)理学院
- 作者简介：
- 基金信息：
  
  国家自然科学基金资助项目(51201183,51501226);青岛市自主创新计划应用基础研究项目(15-9-1-46-jch,16-5-1-90-jch)
- DOI：10.13568/j.cnki.651094.2018.02.010
  中图分类号： O647.31
- 纸质出版：2018
- 稿件说明：
移动端阅览
[1]石鑫,郝义磊,王洪博,等.水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究[J],2018,35(02):182-187.
[1]石鑫,郝义磊,王洪博,等.水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究[J],2018,35(02):182-187. DOI： 10.13568/j.cnki.651094.2018.02.010.

DOI：10.13568/j.cnki.651094.2018.02.010.

摘要

为了探究H_2O对Cl在Fe表面吸附的影响机制

采用密度泛函理论研究了H_2O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HCP Hollow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H_2O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

H_2O分子能促使Fe(111)面解离

Cl-H_2O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

H_2O分子引入后能改变H位吸附Cl-Fe键的成键性质.

Abstract

Density functional theory(DFT) were used to analyze the influence of H_2O 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 H_2O molecule is added to the adsorbed system. Cl can accelerate oxidation reaction of Fe(111) surface

H_2O molecule can increase Fe(111) surface dissociating

and the synergistic effect of Cl and H_2O molecule reduce Fe(111)chemical stability. The Cl-Fe bond forms by means of the interaction between Cl 3p states and Fe 3d states.H_2O has influence on the Cl-Fe interaction in the H site adsorption system.

关键词

Keywords

references

Han E H,Chen J M,Su Y J,et al.Corrosion protection techniques of marine engineering structure and ship equipment——current status and future trend[J].Materials China,2014,33(2):65-76.

郭良生.水溶液中Cl-对钢铁腐蚀的影响及其对策[J].表面技术,1998,27(4):23-24.

刘薇,王佳.海洋浪溅区环境对材料腐蚀行为影响的研究进展[J].中国腐蚀与防护学报,2010,30(6):504-512.

Liu J C,Park S W,Nagao S,et al.The role of Zn precipitates and Cl-anions in pitting corrosion of Sn–Zn solder alloys[J].Corrosion Science,2015,92:263-271.

Hassani S,Roberts K P,Shirazi S A,et al.Flow loop study of Na Cl concentration effect on erosion,corrosion,and erosioncorrosion of carbon steel in CO2-saturated systems[J].Corrosion,The Journal of Science and Engineering,2012,68(2):026001-1-026001-9.

Qing Q U,Yan C,Wei B,et al.Influence of Na Cl deposition on atmospheric corrosion of zinc in the presence of SO2[J].Acta Metallrugica Sinica,2001,18(5):552-555.

Freitas R,Rivelino R,De B M,et al.Dissociative adsorption and aggregation of water on the Fe(100)surface:a DFT study[J].The Journal of Physical Chemistry C,2012,116(38):20306-20314.

Das N,Suzuki K,Takeda Y,et al.Quantum chemical molecular dynamics study of stress corrosion cracking behavior for fcc Fe and Fe–Cr surfaces[J].Corrosion Science,2008,50(6):1701-1706.

Delley B.An all-electron numerical method for solving the local density functional for polyatomic molecules[J].The Journal of chemical physics,1990,92(1):508-517.

Perdew J P,Ziesche P,Eschrig H.Electronic structure of solids’91[M].Berlin:Akademie Verlag,1991.

吴越.催化化学[M].北京:科学出版社,2000:675.

张凤春,李春福,孙延安,等.硫在Fe(111)面吸附的密度泛函研究[J].原子与分子物理学报,2013,30(002):328-336.

Zhang F C,Li C F,Sun Y A,et al.Density functional theory study on sulfur adsorption on Fe(111)surface[J].J Atom Mol Phys,2013,30(002):328-336.

赵巍,汪家道,刘峰斌,等.H2O分子在Fe(100),Fe(110),Fe(111)表面吸附的第一性原理研究[J].物理学报,2009(5):3352-3358.

Blonski P,Kiejna A.Structural,electronic,and magnetic properties of bcc iron surfaces[J].Surface science,2007,601(1):123-133.

Eastman D.Photoelectric Work Functions of Transition,Rare-Earth,and Noble Metals[J].Physical Review B Condensed Matter,1970,2(1):1-2.

Sorescu D.Adsorption and activation of CO coadsorbed with K on Fe(100)surface:A plane-wave DFT study[J].Surface Science,2011,605(3):401-414.

Rochana P,Wilcox J.A theoretical study of CO adsorption on Fe Co(100)and the effect of alloying[J].Surface Science,2011,605(7):681-688.

张福兰.CHx(x=2～4)在Fe(110)表面吸附的DFT研究[J].原子与分子物理学报,2010(5):986-992.

薛卫东,陈召勇,杨春,等.四方相Ba Ti O3铁电性的第一性原理研究[J].物理学报,2005,54(2):857-862.

赵巍,汪家道,刘峰斌,等.Cl与H2O在Fe(100)表面共吸附的稳定结构与电子特性[J].科学通报,2009(6):740-746.

浏览量

195

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

暂无数据