Theoretical Insights into the Role of Water Molecule in The Aqueous/Cu(111) Interface during Corrosion Pathway

Theoretical Insights into the Role of Water Molecule in The Aqueous/Cu(111) Interface during Corrosion Pathway

Xiao-yong Fan Chao-Ming Wang Jun Hu*

School of Chemistry and Chemical Engineering, Yulin college, Yulin719000 China

School of Chemical Engineering, Northwest University, Xi’an 710069, Shaanxi, China

Chemical Engineering Research Center of the Ministry of Education for Advanced Use Technology of Shanbei Energy, Xi’an 710069, Shaanxi, P.R. China

Corresponding Author Email:
23 August 2016
| |
10 October 2016
| | Citation

The absorption and possible reaction paths during corrosion have been systematically identified at the molecular level by us-ing density functional theory calculations. The results show that the co-adsorbed water molecule has a two-fold impact on the corrosive kinetics process. The one is the solvation effect, where water molecule affects the various reactions through ion dipole interaction, without bond fracture and formation. Another is the H-transfer mediator, where the bond of co-adsorbed water molecule breaks and regenerates in order to transfer hydrogen atoms.


copper, interfaces, absorption, kinetic parameters

1. Introduction
2. Computational Analysis
3. Results and Discussion
4. Conclusions
5. Acknowledgements

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