Molecular insight into iron corrosion induced by chloride and sulphate
Chen, Ye 1Nong, Yumei 1Yi, Chaofan 1Wei, Zengshuo 1Chen, Zheng1
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作者信息
1. Guangxi Univ
折叠
Abstract
The chloride and sulphate attacks, either individually or parallelly, are the main reasons for the corrosion of the rebar. In this study, the interactions between chloride or/and sulphate and the Fe (100) surface were simulated by using the density functional theory to reveal the mechanism of rebar corrosion led by the chloride-sulphate adsorption. The adsorption of lone chloride and sulphate on the Fe (100) surface has been modelled separately. The results show that the interaction of the iron surface with the sulphate is stronger than that with the chloride. The adsorption of sulphate causes more electron loss of the iron surface. In the case of combined chloride sulphate attack, these two ions mutually compete and thereby, weaken the further interactions with the iron surface. This work may provide guidance for studying the corrosion performance of rebar when subjected to the combined chloride-sulphate attack.
Key words
Density functional theory (DFT)/Rebar corrosion/Chloride attack/Sulphate attack/Fe (100) surface/GENERALIZED GRADIENT APPROXIMATION/PITTING CORROSION/REINFORCEMENT CORROSION/SURFACE-CHEMISTRY/CARBON-STEEL/WATER/CONCRETE/BEHAVIOR/ADSORPTION/SOLIDS
NSTL
Elsevier