Effects of OH and Cl adsorption on the surface structure of α-Fe2O3: A density functional theory study

被引:0
|
作者
Pang, Qin [1 ]
DorMohammadi, Hossein [1 ]
Isgor, O. Burkan [1 ]
Arnadottir, Liney [1 ]
机构
[1] Oregon State Univ, Corvallis, OR 97331 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
316
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Hybrid density functional theory study of the high-pressure polymorphs of α-Fe2O3 hematite
    Wilson, Nicholas C.
    Russo, Salvy P.
    PHYSICAL REVIEW B, 2009, 79 (09):
  • [32] Density functional theory study of hydrogen as reducing agent of hematite (?-Fe2O3) in ironmaking process
    Huang, Yan-Jia
    Kaun, Chao-Cheng
    Su, Yen-Hsun
    THIN SOLID FILMS, 2022, 754
  • [33] Roles of γ-Fe2O3 in fly ash for mercury removal: Results of density functional theory study
    Guo, Pan
    Guo, Xin
    Zheng, Chuguang
    APPLIED SURFACE SCIENCE, 2010, 256 (23) : 6991 - 6996
  • [34] Density functional theory study of the OH, Cl and H2O coadsorption on the step-defect Al2O3 film surface
    Zhang, Chuan-Hui
    Chen, Bao
    Jin, Ying
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2018, 17 (01):
  • [35] The adsorption behaviors of Cl2 on TiC (100) surface: A density functional theory study
    Yue, Dong
    Wen, Liangying
    Chen, Rong
    Wang, Jianxin
    Yang, Zhongqing
    SURFACE SCIENCE, 2024, 739
  • [36] Density functional theory study of CO adsorption on the Fe(111) surface
    Chen, YH
    Cao, DB
    Jun, Y
    Li, YW
    Wang, JG
    Jiao, HJ
    CHEMICAL PHYSICS LETTERS, 2004, 400 (1-3) : 35 - 41
  • [37] Surface effects in α-Fe2O3 nanoparticles
    Zysler, RD
    Mansilla, MV
    Fiorani, D
    EUROPEAN PHYSICAL JOURNAL B, 2004, 41 (02): : 171 - 175
  • [38] Density functional theory study of adsorption of As2O3 on CeO2 surface by Fe, La doping and oxygen defects
    Lu, Kunpeng
    Zhang, Kaihua
    Zhang, Kai
    Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology, 2024, 52 (08): : 1149 - 1161
  • [39] The regeneration mechanisms of sulfurized α-Fe2O3 surfaces under O2 atmosphere: A density functional theory study
    Wang, Baojun
    Song, Jiajia
    Niu, Xiaoqi
    Ling, Lixia
    FUEL PROCESSING TECHNOLOGY, 2014, 128 : 238 - 250
  • [40] DFT study of mercury adsorption on α-Fe2O3 surface: Role of oxygen
    Liu, Tao
    Xue, Lucheng
    Guo, Xin
    Zheng, Chu-Guang
    FUEL, 2014, 115 : 179 - 185