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Composition Effect of Bimetallic PtAu Clusters on the Adsorbed CO Vibrational Frequencies Lichang Wang, Mark Sadek, Chunrong Song, Qingfeng Ge Chemistry.

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Presentation on theme: "Composition Effect of Bimetallic PtAu Clusters on the Adsorbed CO Vibrational Frequencies Lichang Wang, Mark Sadek, Chunrong Song, Qingfeng Ge Chemistry."— Presentation transcript:

1 Composition Effect of Bimetallic PtAu Clusters on the Adsorbed CO Vibrational Frequencies Lichang Wang, Mark Sadek, Chunrong Song, Qingfeng Ge Chemistry & Biochemistry

2 Hydrogen Fuel Cell 2H 2 (g)  4H + (aq) +4e - O 2 (g)+4H + (aq) +4e  2H 2 O(g) Challenge: Cathode catalysts

3 Cathode catalysts Pt PtRu PtFe PtAu PtVFe

4 PtAu nanoparticles Shown to be the potential fuel cell catalyst Nano-sized particles have superior catalytic properties over the larger particles Exhibit different catalytic activities via different synthetic routes Most experimental and theoretical studies focused on the surfaces of the bulk alloys An insight into the underlying catalytic mechanism of PtAu nanoparticles is necessary

5 Research Goals Study PtAu nanoparticles total up to 55 metal atoms (~1.5nm) Examine the interaction of CO with selected nanoparticles Compare with CO adsorption on the surface of bulk alloy Investigate CO vibrational frequency shift at different compositions

6 Computational Details —DFT in VASP Exchange & correlation: PW91 Ion-electron interaction: PAW Basis set: Plane wave (400 eV cutoff) Distance b/w imagines: > 20 Å Energy convergence: 0.05 eV/atom Frequency convergence: 10 cm -1

7 CO on PtAu dimers Ads. energy (eV) C—O (cm -1 )M—CO (cm -1 ) 1.73 2091434 1.81 2062442 2.782021522 2.25 2017504 Free C—O frequency is 2134 cm -1 Au Pt C O

8 CO on PtAu tetramers Ads. energy (eV) C—O (cm -1 )M—CO (cm -1 ) 1.74 2081447 1.87 2078451 1.412051430 2.89 2031542 Free C—O frequency is 2134 cm -1 Au Pt C O

9 CO on PtAu tetramers Ads. energy (eV) C—O (cm -1 )M—CO (cm -1 ) 2.81 2017531 1.532046442 2.872023532 2.70 2019522 Free C—O frequency is 2134 cm -1 Au Pt C O

10 CO on PtAu tetramers Ads. energy (eV) C—O (cm -1 )M—CO (cm -1 ) 1.73 2091434 1.81 2062442 2.782021522 2.25 2017504 Free C—O frequency is 2134 cm -1 Au Pt C O

11 Comput. Mater. Sci. 35 (2006) 247. Au Pt C O

12 $$$: MTC at SIUC Conclusions CO frequency is less sensitive to the composition of a PtAu cluster CO frequency is less sensitive to the size of PtAu cluster CO frequency can be used to determine adsorption site

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