Effect of Chlorine Atoms for Development of Aluminum Corrosion

Abstract:

Computational density functional theory (DFT) model of the adsorption of chlorine atoms onto the perfect Al (111) surface has been performed. The structural and electronic properties of chlorine atoms adsorbed on the surface are investigated within a supercell approach for chlorine coverages of 0.25, 0.33, 0.5 and 1 ML respectively. It is found that the adsorbates prefer on-top sites over bridge, hcp and fcc sites in low coverage while fcc sites in high coverage, and the binding energy decrease with increase of coverage due to the interactions of chlorine atoms. The discussion of geometrical and electronic analysis by plotting differential charge density distribution and projected density of states (PDOS) are presented.

• Periodical: Materials Science Forum (Volume 879)
• Pages: 2170-2174
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.879.2170
• Online since: November 2016
• Authors: Junko Yamashita*, Norio Nunomura
• Keywords: Adsorption, Corrosion, Density Functional Theory (DFT), Density of States, First Principles Calculations

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