한국재료학회지 (Korean Journal of Materials Research)

  • 제27권4호
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  • Pages.229-235
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  • 2017
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  • 1225-0562(pISSN)
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  • 2287-7258(eISSN)
한국재료학회 (Materials Research Society of Korea)
권호 표지
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Density Functional Theory Studies of Oxygen Affinity of Small Au Nanoparticles

  • Ha, Hyunwoo (Department of Materials Science and Engineering, Chungnam National University) ;
  • Shin, Kihyun (Department of Materials Science and Engineering, KAIST) ;
  • Kim, Hyun You (Department of Materials Science and Engineering, Chungnam National University)
  • 투고 : 2016.12.12
  • 심사 : 2017.02.17
  • 발행 : 2017.04.27
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초록

Through density functional theory calculations, to provide insight into the origins of the catalytic activity of Au nanoparticles (NPs) toward oxidation reactions, we have scrutinized the oxygen adsorption chemistry of 9 types of small unsupported Au NPs of around 1 nm in size (Au13, Au19, Au20, Au25, Au38, and Au55) looking at several factors (size, shape, and coordination number). We found that these NPs, except for the icosahedral Au13, do not strongly bind to $O_2$ molecules. Energetically most feasible $O_2$ adsorption that potentially provides high CO oxidation activity is observed in the icosahedral Au13, our smallest Au NP. In spite of the chemical inertness of bulk Au, the structural fluxionality of such very small Au NP enables strong $O_2$ adsorption. Our results can support recent experimental findings that the exceptional catalytic activity of Au NPs comes from very small Au species consisting of around 10 atoms each.

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