Article ID Journal Published Year Pages File Type
5364141 Applied Surface Science 2012 7 Pages PDF
Abstract
► Study of acrolein/Pt (1 1 1) adsorption using ab-initio and semiempirical methods. ► Geometry optimization and DOS curves were carried out using VASP code. ► Study of chemical bonding evolution using COOP and OP analysis. ► After adsorption PtPt, CO and CC bonds are weakened. ► η3-cis and η4-trans most stable adsorption modes, η1-trans less favored one.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure
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