Density Functional Study on the Stability and Reactivity of Pt(100) and Pt(111) Surfaces Modified by Ni Atoms
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- Universidad Nacional de Catamarca
- INIFTA (CONICET-UNLP)
- Document Type:
- Manuscript
- Date:
- Received 28 October 2009 10:52 UTC; Posted 28 October 2009
- Subjects:
- Chemistry
- Abstract:
DFT study on the the stability and reactivity of Pt(100) and Pt(111) surfaces modified by nickel UPD monolayer deposition have been carried out. We used the binding energy calculation of bimetallic structures versus the cohesion energy of the bulk adsorbate to quantify the underpotential shift (ΔEupd) to determine the stability of the bimetallic systems. The reactivity of the clean and modified surface was analized by energy levels of the highest occupied molecular orbital (HOMO), softness and local softness. We concluded that the stability of Pt(100)25Ni9 and Pt(111)25Ni10 bimetallic structures cannot be explained by excess of the metal- substrate binding energy but the instability can be explained by structural effects. We found that the modified surfaces are more reactive and the active sites are located in the centre of the cluster which favores the formation of islands of atoms onto these surfaces.
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- This document is licensed to the public under the Creative Commons Attribution 3.0 License
- How to cite this document:
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López, María and Castro, Eduardo. Density Functional Study on the Stability and Reactivity of Pt(100) and Pt(111) Surfaces Modified by Ni Atoms. Available from Nature Precedings <http://dx.doi.org/10.1038/npre.2009.3909.1> (2009)
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