J. Mater. Sci. Technol. ›› 2021, Vol. 62: 180-194.DOI: 10.1016/j.jmst.2020.04.063
• Invited Review • Previous Articles Next Articles
Hairui Xinga,b, Ping Hua,b,*(
), Shilei Lia,b, Yegai Zuoa, Jiayu Hana, Xingjiang Huaa, Kuaishe Wanga,b,*(), Fan Yanga,b, Pengfa Fengb,c, Tian Changd
Received:2020-03-05
Revised:2020-04-18
Accepted:2020-04-20
Published:2021-01-30
Online:2021-02-01
Contact:
Ping Hu,Kuaishe Wang
About author:wangkuaishe888@126.com (K. Wang).Hairui Xing, Ping Hu, Shilei Li, Yegai Zuo, Jiayu Han, Xingjiang Hua, Kuaishe Wang, Fan Yang, Pengfa Feng, Tian Chang. Adsorption and diffusion of oxygen on metal surfaces studied by first-principle study: A review[J]. J. Mater. Sci. Technol., 2021, 62: 180-194.
Fig. 1. Different adsorption sites of oxygen molecule vertical and parallel adsorption on Al (111) surface for different coverages:(a) 0.22 mL, (b) 0.5 mL, (c) 1 mL. Adapted with permission from Ref. [60]. Reprinted from Applied Surface Science, 264/4775121288389, J.X. Guo, L.J. Wei, D.Y. Ge, L. Guan, Y.L. Wang, B.T. Liu, Dissociation and reconstruction of O2 on Al (111) studied by First-principles, Copyright (2013), with permission from Elsevier.
Fig. 2. Different adsorption sites of oxygen molecule vertical and parallel adsorption on Al (111) surface for 0.22 mL, 0.5 mL, 1 mL studied by DFT calculations. Reprinted with permission from Ref. [60]. Reprinted from Applied Surface Science, 264/4775121288389, J.X. Guo, L.J. Wei, D.Y. Ge, L. Guan, Y.L. Wang, B.T. Liu, Dissociation and reconstruction of O2 on Al (111) studied by First-principles, Copyright (2013), with permission from Elsevier.
Fig. 3. Densities of states for oxygen coverages from 0 mL to 1 mL on gold (a) and platinum (b) slabs. Adapted with permission from Ref. [94]. Reprinted from Surface Science, 603/4775270657326, Spencer D. Miller, John R. Kitchin, Relating the coverage dependence of oxygen adsorption on Au and Pt fcc (111) surfaces through adsorbate-induced surface electronic structure effects/Copyright (2009), with permission from Elsevier.
Fig. 4. Adsorption energies as calculated by the cluster expansion (+sign) and by direct DFT calculations (squares) on the p (4 × 4) surface. Reprinted with permission from Ref. [95]. Reprinted from Applied Surface Science, 423/4775280705401, Adib J. Samin, Christopher D. Taylor, A first principles investigation of the oxygen adsorption on Zr (0001) surface using cluster expansions, Copyright (2017), with permission from Elsevier.
Fig. 5. Change of binding energy and work function vs coverage of oxygen atoms adsorption at the fcc site and interstitial sites of Al (111) surface and inner surface. Adapted with permission from Ref. [99]. Reprinted from Surface & Interface Analysis, 43/4775291349164, Bao-Ting Liu, Ying‐Long Wang, Qing-Xun Zhao, et al, Oxygen adsorption on Al (111) surface interstitial site calculated by density functional theory, Copyright (2011), with permission from Wiley Online Library.
Fig. 6. Left: densities of states of (a) bare surface, (b) oxygen on the hcp-Nb site, (c) the fcc-2 site. Adapted with permission from Ref. [115]. Reprinted from Computational Materials Science, 139/4775310792828, Yue Li, Jianhong Dai, Yan Song, Rui Yang, Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations, Copyright (2017), with permission from Elsevier.
Fig. 7. Adsorption energy of atomic oxygen as a function of the number of vacancies on Au (111). Models also show the atoms removed to create three vacancies and the final configuration with the maximum number of vacancies. Reprinted with permission from Ref. [122]. Copyright (2009) American Chemical Society.
Fig. 8. (a) The work functions and (b) change in work function of the alloy (111) surfaces following the adsorption of atomic oxygen to fcc sites at a coverage of 0.25 mL for the cases including and excluding Mo with reference to the clean surface without oxygen. Adapted with permission from Ref. [126]. Reprinted from Corrosion Science, 134/4775321493600, Adib J. Samin, Christopher D. Taylor, First-principles investigation of surface properties and adsorption of oxygen on Ni-22Cr and the role of molybdenum, Copyright (2018), with permission from Elsevier.
Fig. 9. The calculated average binding energies per oxygen atom for the O/Al(111), O/Ti(0001), O/γ-TiAl(111), O/TiAl(111)-1Al, and O/γ-TiAl(111)-2Al systems at the most stable adsorption site as a function of the oxygen coverage. Reprinted with permission from Ref. [139]. Reprinted from Physical Review B, RNP/20/FEB/023040, Shi-Yu Liu et al., Ab initio study of surface self-segregation effect on the adsorption of oxygen on the γ-TiAl (111) surface, Copyright (2009) by the American Physical Society.
Fig. 10. The surface energies of the most stable oxygen atoms adsorbed surfaces as a function of the chemical potential O under the conditions: (a) μTi=-7.8eV, (b) μTi=-8.4eV and (c) μTi=-8.1eV. (d) is the calculated phase diagram for oxygen atoms adsorbed on the different NiTi (110) surfaces as a function of μTi and μO. Adapted with permission from Ref. [150]. Reprinted from Corrosion Science, 106/4775340013701, Yong-Cheng Li, Fu-He Wang, Jia-Xiang Shang, Ab initio study of oxygen adsorption on the NiTi (110) surface and the surface phase diagram, Copyright (2016), with permission from Elsevier.
Fig. 11. Results from the CI-NEB calculations for the Oct-Oct, Tet-Tet, and Tet-Oct’-Tet pathways (a) and a representation of the O atom (red) traversing through Al atoms (blue) for the Tet-Tet and Tet-Oct’-Tet pathway (b) and Oct-Oct pathway (c). Reprinted with permission from Ref. [163]. Reprinted from Computational Materials Science, 140/4775340471698, Guangdong Liu, Zhixiao Liu, Bingyun Ao, Wangyu Hu, Huiqiu Deng, Oxygen adsorption and diffusion on γ-U (001) surface: Effect of titanium, Copyright (2017), with permission from Elsevier.
Fig. 12. Schematic illustrations of the MEPs and the energy profile for O diffusing on different surfaces. Adapted with permission from Ref. [171]. Reprinted from Computational Materials Science, 144/4775350310236, Guangdong Liu, Zhixiao Liu, Bingyun Ao, Wangyu Hu, Huiqiu Deng, Oxygen adsorption and diffusion on γ-U (001) surface: Effect of titanium, Copyright (2018), with permission from Elsevier.
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