Abstract
Density functional theory calculations found that spin density distributions of platinum clusters adsorbed on nanometer-size defective graphene patches with zigzag edges deviate strongly from those in the corresponding bare clusters, due to strong Pt-C interactions. In contrast, platinum clusters on the pristine patch have spin density distributions similar to the bare cases. The different spin density distributions come from whether underlying carbon atoms have radical characters or not. In the pristine patch, center carbon atoms do not have spin densities, and they cannot influence radical characters of the absorbed cluster. In contrast, radical characters appear on the defective sites, and thus spin density distributions of the adsorbed clusters are modulated by the Pt-C interactions. Consequently, characters of platinum clusters adsorbed on the sp2 surface can be changed by introducing vacancy-type defects.
Highlights
Graphitic carbon materials serve as a support material [1] for anode catalysts such as platinum clusters in proton exchange membrane (PEM) fuel cells [2,3,4,5,6,7,8,9]
We investigated how Pt6 clusters bind into the sp2 surface
Prior to discussing Pt clusters adsorbed on the sp2 surface with vacancy-type defects, we look at how introduction of a vacancy-type defect on C96H26 changes its electronic structures
Summary
Graphitic carbon materials serve as a support material [1] for anode catalysts such as platinum clusters in proton exchange membrane (PEM) fuel cells [2,3,4,5,6,7,8,9]. Some of the unsaturated atoms make a covalent bond with an adjacent atom to form a five-membered ring, whereas the others remain two-coordinated These carbon atoms, which cannot be seen in pristine graphene, are more chemically reactive, and they serve as sites for strong adsorption of Pt clusters. Calculations how a Pt cluster is bound to the nanometer-size rhombic sp patch with zigzag-edges (C96H26) (Figure 1) [22] Such H-terminated sp patches are contained in activated carbons as condensed-aromatic-ring fractions [43]. The main aim in the current DFT study is to clarify how different electronic properties of C96H26 support with or without vacancy-type defects influence the interactions with.
Sign-in/Register to view highlights & summary 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.
