Abstract
Chlorine adsorption on Pd3M and Pt3M alloy surfaces (M=Fe, Co, Ni, Rh, Pd, Pt) with ideal bulk surface composition and Pt and Pd-skin type surfaces was analyzed by means of spin-polarized periodic Density Functional Theory calculations. The Pd-based surfaces tended to adsorb chlorine more strongly than the Pt-based surfaces. On bimetallic surfaces, Cl preferred to adsorb on the high-coordination sites. The ratio of surface stabilities, that is the preference of non-segregated surfaces or the skin-type ones, can be inverted under chlorine chemisorption conditions. The relative surface stability was linked to catalytic activity of Pt3Ni surfaces towards the oxygen reduction reaction in chloride-containing solutions. The charge transfer from metallic substrate to the Cl adatom was found to become more pronounced when the position of the solute M in the Periodic Table of Elements moved upward and left. However, the degree of bond ionicity did not exceed 20% in any case. In order to contribute to the comprehension of the adsorption trends, the Cl adsorption energy was correlated to the charge transfer parameters and to the electronic structure of the investigated bimetallic surfaces.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
