Pt@graphene(F, OH, H, CN)

Graphene decorated with isolated single atoms (SAs) offers new vista to magnetic and spintronic devices up to single-atom catalysts. While sp atoms can be efficiently bound to graphene, d-block atoms require anchoring groups to prevent nanoparticle formation. Identification of suitable anchoring group is a challenging task because the interaction among graphene, anchoring sites and adatoms is very complex. Using density functional theory (DFT) we explored strength and nature of interactions of graphene covalently functionalized by ?OH, ?CN, ?F, and ?H groups as anchors for Pt SAs. Both theory and experiment showed that ?CN groups acted as suitable ligand enabling immobilization of 3.7 wt % single Pt adatoms. The findings imply that CN functionalized graphene, i.e., cyanographene, is a perspective material for anchoring metal adatoms with potential implications as single-atom-catalysts.

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-101

This dataset derived results are published in:

Manuscript title: Anchoring of single-platinum-adatoms on cyanographene: Experiment and theory

Journal: Appl. Mater. Today

DOI: 10.1016/j.apmt.2019.100462

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg_CN1_tFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---180.91076673; eV
thumbnail.jpeg_CN1_bFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---179.54943384; eV
thumbnail.jpeg_CN1_hFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---180.06031197; eV
thumbnail.jpeg_F1_tFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---169.03380395; eV
thumbnail.jpeg_F1_t_staticFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---169.03162890; eV
thumbnail.jpeg_F1_hFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---168.49131181; eV
thumbnail.jpeg_F1_bFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---168.69676780; eV
thumbnail.jpeg_F1_h1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---168.50712327; eV
thumbnail.jpeg_H1_tFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---168.59202894; eV
thumbnail.jpeg_H1_bFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---167.53614257; eV
thumbnail.jpeg_H1_hFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---164.46215850; eV
thumbnail.jpeg_OH1_tFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---175.08024202; eV
thumbnail.jpeg_OH1_t_staticFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---175.08461690; eV
thumbnail.jpeg_OH1_hFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---174.50092833; eV
thumbnail.jpeg_OH1_bFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---174.52757574; eV
thumbnail.jpeg_OH1_h1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---174.46683753; eV
thumbnail.jpeg_OH1_t1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---175.05433300; eV
thumbnail.jpeg_Pt1_bFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---169.03068633; eV
thumbnail.jpeg_Pt1_b_staticFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---169.03231736; eV
thumbnail.jpeg_Pt1_tFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex---168.88440110; eV
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