Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface

被引：10
|
作者：
Zhao Wei [1 ]
Wang JiaDao [1 ]
Liu FengBin [1 ]
Chen DaRong [1 ]
机构：
[1] Tsinghua Univ, State Key Lab Tribol, Beijing 100084, Peoples R China
来源：
CHINESE SCIENCE BULLETIN | 2009年 / 54卷 / 08期
基金：
中国国家自然科学基金;
关键词：
density functional theory; Fe (100) surface; H2O; Cl; molecular adsorption; WATER; ADSORPTION; CHLORINE; 1ST-PRINCIPLES; HYDROGEN; DISSOCIATION; SIMULATIONS; OVERLAYER; DYNAMICS; OXYGEN;
D O I：
10.1007/s11434-009-0199-y
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Based on the first principles density functional theory, the equilibrium geometric structure and surface electronic properties of Cl and H2O co-adsorption on the Fe (100) surface are investigated. The results indicate that the optimal adsorption site for Cl and H2O co-adsorption on the Fe (100) surface is the location of Cl at the bridge site and H2O at the top site. Compared with the Fe (100)/H2O adsorption system, remarkable changes in geometric structure and electronic properties occur, owing to the presence of Cl in the Fe (100)/(H2O+Cl) adsorption system. The analysis of equilibrium geometric structure and surface electronic properties shows that the presence of Cl in the Fe (100)/(H2O+Cl) adsorption system unstablizes the Fe surface, making it easy to lose electrons.
引用
收藏
页码：1295 / 1301
页数：7
相关论文
共 50 条
  • [21] Impact of H2O on CO2 adsorption and co-adsorption: Mechanism and high-performance adsorbents for efficient H2O-CO2 capture
    Shen, Minghai
    Kong, Fulin
    Guo, Wei
    Zuo, Zhongqi
    Gao, Ting
    Chen, Sen
    Tong, Lige
    Zhang, Peikun
    Wang, Li
    Chu, Paul K.
    Ding, Yulong
    CHEMICAL ENGINEERING JOURNAL, 2024, 479
  • [22] Co-Adsorption of H2O, OH, and Cl on Aluminum and Intermetallic Surfaces and Its Effects on the Work Function Studied by DFT Calculations
    Liu, Min
    Jin, Ying
    Pan, Jinshan
    Leygraf, Christofer
    MOLECULES, 2019, 24 (23):
  • [23] Embedded Cluster Study of the Co-Adsorption of HCl and H2O on PuO2 Surfaces
    Collard, Jonathan
    Chen, Jia-Li
    Steele, Helen
    Kaltsoyannis, Nikolas
    JOURNAL OF NUCLEAR MATERIALS, 2021, 545
  • [24] ADSORPTION OF H2O ON OXIDIZED FE(100) SURFACES - COMPARISON BETWEEN THE OXIDATION OF IRON BY H2O AND O2
    HUNG, WH
    SCHWARTZ, J
    BERNASEK, SL
    SURFACE SCIENCE, 1993, 294 (1-2) : 21 - 32
  • [25] ADSORPTION OF CO, O-2, AND H2O ON GAAS(100) - PHOTOREFLECTANCE STUDIES
    SEEBAUER, EG
    JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 1989, 7 (06): : 3279 - 3286
  • [26] Adsorption Equilibrium and Kinetics of CO2 and H2O on Activated Carbon
    Xu Dong
    Zhang Jun
    Li Gang
    Xiao, Penny
    Webley, Paul
    Zhai Yu-Chun
    JOURNAL OF INORGANIC MATERIALS, 2012, 27 (02) : 139 - 145
  • [27] Co-adsorption of O and Cl on Ti(0001) surface: A microscopic study by DFT and AIMD
    Feng, B. Y.
    Liu, R.
    Chen, W. Z.
    Liu, J. Y.
    Niu, H. Z.
    He, R.
    Bo, X. W.
    Liu, Q.
    Li, X. M.
    Liu, Y. L.
    COMPUTATIONAL MATERIALS SCIENCE, 2025, 249
  • [28] Adsorption of O, H, OH, and H2O on Ag(100)
    Qin, CY
    Whitten, JL
    JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (18): : 8852 - 8856
  • [29] DFT study of NO and H2O co-adsorption on CumCon(m plus n=2∼7) clusters
    Huo, Pei-Ying
    Zhang, Xiu-Rong
    Yu, Zhi-Cheng
    Gao, Kun
    JOURNAL OF MOLECULAR STRUCTURE, 2017, 1148 : 486 - 495
  • [30] Theoretical Study on the Properties of CO and CH3O Adsorption on Cu2O (111) Surface and Co-adsorption
    Zhang Ri-Guang
    Zheng Hua-Yan
    Wang Bao-Jun
    Li Zhong
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2010, 31 (06): : 1246 - 1251
12345