S、Cl表面吸附及其对 γ-FeM(111)(M = Cr、Ni、Mn、Mo、Cu、Ce)腐蚀的理论研究

董楠, 秦慰蓉, 韩培德

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

表1 S、Cl在γ-Fe(111)表面4种吸附位置处的吸附能及每种吸附位置优化后的结构

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

Adatom Initial configuration Final configuration Adsorption height / nm Adsorption energies / eV S top hcp 0.160 -5.066 bridge hcp 0.160 -5.066 hcp hcp 0.160 -5.066 fcc fcc 0.170 -4.927 Cl top hcp 0.184 -2.912 bridge fcc 0.181 -2.950 hcp hcp 0.184 -2.912 fcc fcc 0.181 -2.947