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
  • [31] Electronic properties of Ru/Pt(111) alloy surface:: A theoretical study of H2O adsorption
    Kang, DB
    Lee, CK
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2000, 21 (01) : 87 - 92
  • [32] Effects of H2O Adsorption on Surface Structure of Forsterite Glass
    Kubo, Ayane
    Nishizawa, Junya
    Ikeda-Fukazawa, Tomoko
    JOURNAL OF COMPUTER CHEMISTRY-JAPAN, 2018, 17 (05) : 202 - 203
  • [33] H2O ADSORPTION ON CU2O(100)
    COX, DF
    SCHULZ, KH
    SURFACE SCIENCE, 1991, 256 (1-2) : 67 - 76
  • [34] Effect of H2O Molecule Adsorption on the Electronic Structure and Optical Properties of the CsI(Na) Crystal
    Liu, Fang
    Zheng, Hao
    Jiang, Tianze
    Liu, Bin
    Zhang, Jianming
    Yuan, Hang
    Liu, Fengcheng
    Fan, Xiaoxue
    Ouyang, Xiaoping
    MATERIALS, 2021, 14 (07)
  • [35] THE ADSORPTION OF H2O ON CU(100) SURFACES
    SPITZER, A
    RITZ, A
    LUTH, H
    SURFACE SCIENCE, 1985, 152 (APR) : 543 - 549
  • [36] THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon (m plus n=2 ∼ 7) CLUSTERS
    Huo, Peiying
    Zhang, Xiurong
    Yu, Zhicheng
    Gao, Kun
    SURFACE REVIEW AND LETTERS, 2019, 26 (09)
  • [37] Co-adsorption of CO2, H2O, O2, CH4, N2 adsorption in MOF-74 (Mg, Ni, Co)
    Tan, Kui
    Zuluaga, Sebastian
    Gong, Qihan
    Gao, Yuzhi
    Li, Jing
    Thonhauser, Timo
    Chabal, Yves
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [38] The electronic structure and the ferromagnetic properties of Fe[CH3PO3]• H2O
    Yao, KL
    Li, YL
    Liu, ZL
    Qu, SH
    PHYSICA B-CONDENSED MATTER, 2005, 369 (1-4) : 123 - 128
  • [39] Geometric and Electronic Structure of the Aqueous Al(H2O)63+ Complex
    Hay, Michael B.
    Myneni, Satish C. B.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (42): : 10595 - 10603
  • [40] ELECTRONIC FACTORS IN CHEMISORPTION - H2O ADSORPTION
    BLYHOLDER, G
    SHEETS, RW
    JOURNAL OF CATALYSIS, 1975, 39 (01) : 152 - 154
12345