Applied Surface Science, Vol.364, 29-36, 2016
First principles study of halogens adsorption on intermetallic surfaces
Halides are often present at electrochemical environment, they can directly influence the electrode potential or zero charge potential through the induced work-function change. In this work, we focused in particular on the halogen-induced work function change as a function of the coverage of fluorine, chlorine, bromine and iodine on Al2Au and Al2Pt (110) surfaces. Results show that the real relation between work function change and dipole moment change for halogens adsorption on intermetallic surfaces is just a common linear relationship rather than a directly proportion. Besides, the different slopes between fitted lines and the theoretical slope employed in pure metal surfaces demonstrating that the halogens adsorption on intermetallic surfaces are more complicated. We also present a weight parameter beta to describe different factors effect on work function shift and finally qualify which factor dominates the shift direction. (C) 2015 Elsevier B.V. All rights reserved.