Adsorption of benzene on defective Pt surfaces: A DFT study

•Adsorption of benzene over defects like vacancies or step edges in Pt(111) is stronger than on perfect surfaces.•The strongest adsorption is found to be over the atop vacancy in case of vacancy defects.•The terrace region close to a step edge favors adsorption on the threefold hollow fcc site.•The...

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Veröffentlicht in:	Surface science 2022-02, Vol.716, p.121959, Article 121959
Hauptverfasser:	K G, Lakshmikanth, Puthiyaparambath, Muhammed Fasil, S, Anoop, Chatanathodi, Raghu
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorbates Adsorption Benzene Charge transfer Defective surfaces Defects DFT Electronic structure Hydrocarbons Plane Wave Plane waves Platinum Surface chemistry Symmetry Vacancies Vacancy defects and stepped surfaces van der Waals Functionals
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