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Title: A DFT-based model on the adsorption behavior of H2O, H+, Cl−, and OH− on clean and Cr-doped Fe(110) planes
Authors: Hu, Jun
Wang, Chaoming
He, Shijun
Zhu, Jianbo
Wei, Liping
Zheng, Shunli
Keywords: Density Functional Theory
Electron Transfer
Issue Date: 2018
Source: Hu, J., Wang, C., He, S., Zhu, J., Wei, L., & Zheng, S. (2018). A DFT-based model on the adsorption behavior of H2O, H+, Cl−, and OH− on clean and Cr-doped Fe(110) planes. Coatings, 8(2), 51-.
Series/Report no.: Coatings
Abstract: The impact of four typical adsorbates, namely H2O, H+, Cl−, and OH−, on three different planes, namely, Fe(110), Cr(110) and Cr-doped Fe(110), was investigated by using a density functional theory (DFT)-based model. It is verified by the adsorption mechanism of the abovementioned four adsorbates that the Cr-doped Fe(110) plane is the most stable facet out of the three. As confirmed by the adsorption energy and electronic structure, Cr doping will greatly enhance the electron donor ability of neighboring Fe atoms, which in turn prompts the adsorption of the positively charged H+. Meanwhile, the affinity of Cr to negatively charged adsorbates (e.g., Cl− and O of H2O, OH−) is improved due to the weakening of its electron donor ability. On the other hand, the strong bond between surface atoms and the adsorbates can also weaken the bond between metal atoms, which results in a structure deformation and charge redistribution among the native crystal structure. In this way, the crystal becomes more vulnerable to corrosion.
ISSN: 2079-6412
DOI: 10.3390/coatings8020051
Rights: © 2018 The Author(s). Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles


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