The adsorption of acrolein on a Pt (1Â 1Â 1): A study of chemical bonding and electronic structure

► 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.