First-Principles Calculations to Investigate the Oxidation Mechanism of Pristine MoS2 and Ti-Doped MoS2

被引:0
作者
Leng, Senlin [1 ]
Zhang, Qiao [2 ]
Guo, Lei [1 ]
Huang, Yue [3 ]
Ebenso, Eno E. [4 ]
Marzouki, Riadh [5 ,6 ]
机构
[1] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R China
[2] East China Jiaotong Univ, Sch Mat Sci & Engn, Nanchang 330013, Jiangxi, Peoples R China
[3] Guizhou Univ, Coll Mat & Met, Guiyang 550025, Peoples R China
[4] Univ South Africa, Inst Nanotechnol & Water Sustainabil, Coll Sci Engn & Technol, ZA-1710 Johannesburg, South Africa
[5] King Khalid Univ, Dept Chem, Coll Sci, Abha 61413, Saudi Arabia
[6] Univ Sfax, Dept Chem, Fac Sci, Sfax 3038, Tunisia
关键词
antioxidation mechanism; MoS2; first-principles; oxygen; FILMS; PERFORMANCE; ZN; CR; NI; CU;
D O I
10.3390/coatings12081114
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Generally, MoS2 is easily oxidized when exposed to oxygen, and the antioxidation mechanism of MoS2 is still a challenge. Thus, more efforts were made to greatly improve its antioxidation performance. It was reported that the Ti atom doped with MoS2 was treated as the effective method to enhance its antioxidation performance; however, the detailed antioxidation mechanism was not well understood. Superior to experimental methods, the first-principles method could provide deep insight into the atomic information and serve as a useful tool to gain an understanding of the antioxidation mechanisms of the doped MoS2; thus, the antioxidation behavior of the Ti-doped MoS2 was investigated in detail using first-principles calculations. However, an opposing conclusion was obtained from the calculated results compared to the previous experimental results; that is, the incorporation of the Ti atom was not helpful for improving the antioxidation performance of MoS2. The strange phenomenon was well probed and discussed in detail, and understanding the oxidation mechanism of the Ti-doped MoS2 would be helpful for expanding its applications in the ambient atmosphere.
引用
收藏
页数:10
相关论文
共 46 条
  • [1] Dissociation of H2O at the vacancies of single-layer MoS2
    Ataca, C.
    Ciraci, S.
    [J]. PHYSICAL REVIEW B, 2012, 85 (19)
  • [2] Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS2 Disulfide
    Chen, Shuang
    Pan, Yong
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (22) : 11848 - 11856
  • [3] Cu4 Cluster Doped Monolayer MoS2 for CO Oxidation
    Chen, Z. W.
    Yan, J. M.
    Zheng, W. T.
    Jiang, Q.
    [J]. SCIENTIFIC REPORTS, 2015, 5
  • [4] Enhanced Magnetic Anisotropies of Single Transition-Metal Adatoms on a Defective MoS2 Monolayer
    Cong, W. T.
    Tang, Z.
    Zhao, X. G.
    Chu, J. H.
    [J]. SCIENTIFIC REPORTS, 2015, 5
  • [5] Early stage oxidation of Ni-Cr binary alloy (111), (110) and (100) surfaces: A combined density functional and quantum chemical molecular dynamics study
    Das, Nishith Kumar
    Shoji, Tetsuo
    [J]. CORROSION SCIENCE, 2013, 73 : 18 - 31
  • [6] Single-Layer MoS2 with Sulfur Vacancies: Structure and Catalytic Application
    Duy Le
    Rawal, Takat B.
    Rahman, Talat S.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (10) : 5346 - 5351
  • [7] Monte Carlo simulation for the antiscaling performance of Gemini ionic liquids
    Elgendy, Amr
    Elkholy, A. E.
    El Basiony, N. M.
    Migahed, M. A.
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2019, 285 : 408 - 415
  • [8] Multidimensional insights into the corrosion inhibition of 3,3-dithiodipropionic acid on Q235 steel in H2SO4 medium: A combined experimental and in silico investigation
    Guo, Lei
    Tan, Jianhong
    Kaya, Savas
    Leng, Senlin
    Li, Qingbiao
    Zhang, Fan
    [J]. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2020, 570 : 116 - 124
  • [9] Fabrication of a novel biochar decorated nano-flower-like MoS2 nanomaterial for the enhanced photodegradation activity of ciprofloxacin: Performance and mechanism
    Huang, Wen
    Li, Yafei
    Fu, Qianmin
    Chen, Ming
    [J]. MATERIALS RESEARCH BULLETIN, 2022, 147
  • [10] Defects and grain boundary effects in MoS2: A molecular dynamics study
    Islam, Zahabul
    Haque, Aman
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 148