Theoretical Study in Adsorption Behavior of S and Cl on Surface and its Effect on Corrosion Performance of γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce)

doi:10.11902/1005.4537.2024.052

Journal of Chinese Society for Corrosion and protection

2024, Vol. 44

Issue (6): 1566-1572 DOI: 10.11902/1005.4537.2024.052

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Theoretical Study in Adsorption Behavior of S and Cl on Surface and its Effect on Corrosion Performance of γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce)

DONG Nan, QIN Weirong, HAN Peide(

)

College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

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DONG Nan, QIN Weirong, HAN Peide. Theoretical Study in Adsorption Behavior of S and Cl on Surface and its Effect on Corrosion Performance of γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce). Journal of Chinese Society for Corrosion and protection, 2024, 44(6): 1566-1572.

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Abstract

The adsorption behavior of S and Cl on γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce) surface and its influence on the corrosion performance of the latter, as well as the effect of the applied tensile and compressive stress on the surface stability of the γ-FeM(111) were studied by first principles calculation method. The calculation results show that S and Cl are most easily adsorbed at hcp- and fcc-sites on γ-Fe(111) surface, as a result from this, the electronic work function of S and Cl adsorbed surfaces decreases, accordingly, the corrosion resistance becomes weak for the γ-FeM(111) absorbed with S and Cl. The surface of γ-FeM(111) alloyed with M = Cr, Ni, Mn, Mo, Cu, Ce is resistant to Cl corrosion. Among the alloying elements, Mo, Cu and Ce can synergistically improve the resistance to S and Cl corrosion. Under compressive stress, the electron work function of the γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce) surface adsorbed with S and Cl increases, while the electron work function decreases under tensile stress. The joint action of S, Cl and tensile stress greatly reduces the surface corrosion resistance.

Key words: γ-Fe corrosive media S Cl alloying stress electronic work functions first principles calculation

Received: 21 February 2024 32134.14.1005.4537.2024.052

ZTFLH:

TG178

Fund: Natural Science Foundation of Shanxi Province(202203021221085)

Corresponding Authors: HAN Peide, E-mail: hanpeide@tyut.edu.cn

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https://www.jcscp.org/EN/10.11902/1005.4537.2024.052 OR https://www.jcscp.org/EN/Y2024/V44/I6/1566

Fig.1 Surface structures of γ-Fe(111) adsorbed by S, Cl atoms at different sites

Table 1 Adsorption energies of S and Cl at four possible adsorption sites on γ-Fe(111) and final configurations of these systems

Fig.2 Electronic work functions of S and Cl on γ-Fe(111)

Fig.3 Calculated segregation energies of alloying atoms on γ-Fe (111)

Fig.4 Adsorption energies of S (a) and Cl (b) on γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce)

Fig.5 Electronic work functions of S (a) and Cl (b) on γ-FeM(111)(M = Cr, Ni, Mn, Mo, Cu, Ce)

Fig.6 Effects of strain on electronic work functions of S (a) and Cl (b) on γ-FeM(111) (M = Cr, Ni, Mn, Mo, Cu, Ce)

Fig.7 Charge densities of S on γ-Fe(111) and γ-FeM(111) (M = Cu and Mn) under the different strains of -5% (a), 0% (b) and +5% (c)

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