Abstract
Using the cluster model Pt 21O 2, the interaction of O 2 with a Pt(111) surface has been studied by the atom superposition and electron delocalization-molecular orbital (ASED-MO) theory. From the total energy minimization, we found that the O 2 lying-down orientations are favored over the upright orientations, and the chemisorption on the bridge site with the OO axis along the bridge is the most stable. The resulting O 2 bond length is 1.35 Å, which is consistent with the latest NEXAFS result of 1.37±0.05 A ̊ . The charge transferred from the substrate to the O 2 molecule is about 0.6 e, which is mainly filled in the O 2 antibonding 1 π rmg orbital. An activation barrier of 0.20 eV is found in the dissociation of the π-bonded O 2 on the bridge sites. The dissociated O adatoms favor the three-fold (hcp) hollow sites with a PtO bond length of 1.95 Å. Finally, a general discussion is given of the O 2 physisorption on Pt(111).
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.
