Diffusion of oxygen vacancies on a strained rutile TiO2(110) surface

被引:31
作者
Wang, Zhao-Wu
Shu, Da-Jun [1 ]
Wang, Mu
Ming, Nai-Ben
机构
[1] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
来源
PHYSICAL REVIEW B | 2010年 / 82卷 / 16期
关键词
AUGMENTED-WAVE METHOD; ADSORPTION; STRESS; DISSOCIATION; PREFACTORS; DEFECTS; SCIENCE; WATER; H2O;
D O I
10.1103/PhysRevB.82.165309
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Based on first-principles calculations of the rutile TiO2(110) surface with different types of oxygen vacancies, a phase diagram is constructed for the energetically favorable oxygen vacancy as a function of the externally applied in-plane strain. When the strain is relatively small, the bridging oxygen vacancy (BOV) is the energetically favorable one. The pathways and the energy barriers of surface diffusion of the BOV under different external strain are studied. For the cross row diffusion of the BOV along [1 (1) over bar0], a concerted diffusion mechanism mediated by the in-plane oxygen vacancy is found to be energetically more favorable than the hopping diffusion. The energy barrier of the concerted diffusion along [1 (1) over bar0] and that of the hopping diffusion along [001] are found to decrease with increasing strain. The former decreases more dramatically than the latter when the strain is applied along [1 (1) over bar0], which suggests a possible way of facilitating the diffusion anisotropy.
引用
收藏
页数:7
相关论文
共 50 条
  • [41] Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface
    Cheng, Jun
    Liu, Xiandong
    VandeVondele, Joost
    Sprik, Michiel
    ELECTROCHIMICA ACTA, 2015, 179 : 658 - 667
  • [42] Low-Temperature Oxidation of Methane on Rutile TiO2(110): Identifying the Role of Surface Oxygen Species
    Lai, Yuemiao
    Wang, Ruimin
    Zeng, Yi
    Li, Fangliang
    Chen, Xiao
    Wang, Tao
    Fan, Hongjun
    Guo, Qing
    JACS AU, 2024, 4 (04): : 1396 - 1404
  • [43] Properties of Weakly Bound Molecular Oxygen on the Rutile TiO2(110) Surface from Density Functional Theory
    Zhang, Bo
    Johnson, J. Karl
    JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (33) : 17151 - 17158
  • [44] Formaldehyde adsorption geometry and energies over TiO2(110) rutile surface
    Muir, J. M. R.
    Idriss, H.
    CHEMICAL PHYSICS LETTERS, 2013, 572 : 125 - 129
  • [45] Defects at the (110) surface of rutile TiO2 from ab initio calculations
    Bjorheim, Tor S.
    Kuwabara, Akihide
    Mohn, Chris E.
    Norby, Truls
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2012, 37 (09) : 8110 - 8117
  • [46] Oxygen reduction reaction on TiO2 rutile (110) surface in the presence of bridging hydroxyl groups
    Ganyecz, Adam
    Mezei, Pal D.
    Kallay, Mihaly
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 1168
  • [47] Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO2 Surfaces: A Frontier Orbital Approach
    Hamamoto, Nobutsugu
    Tatsumi, Toshinobu
    Takao, Motoshi
    Toyao, Takashi
    Hinuma, Yoyo
    Shimizu, Ken-ichi
    Kamachi, Takashi
    JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (07) : 3827 - 3844
  • [48] (Sub)Surface Mobility of Oxygen Vacancies at the TiO2 Anatase (101) Surface
    Scheiber, Philipp
    Fidler, Martin
    Dulub, Olga
    Schmid, Michael
    Diebold, Ulrike
    Hou, Weiyi
    Aschauer, Ulrich
    Selloni, Annabella
    PHYSICAL REVIEW LETTERS, 2012, 109 (13)
  • [49] An in situ exploration of subsurface defect migration to a liquid water-exposed rutile TiO2(110) surface by XPS
    Ahmed, M. H. Mesbah
    Temperton, Robert H.
    O'Shea, James N.
    SURFACE AND INTERFACE ANALYSIS, 2021, 53 (12) : 1013 - 1019
  • [50] Disks of Oxygen Vacancies on the Surface of TiO2 Nanoparticles
    Vykhodets, Vladimir B.
    Kurennykh, Tatiana E.
    Vykhodets, Evgenia V.
    APPLIED SCIENCES-BASEL, 2022, 12 (23):