Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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Density Functional Theory Study of Separated Adsorption of O2 and CO on Pt@X(X = Pd, Ru, Rh, Au, or Ag) Bimetallic Nanoparticles

Pt 기반 이원계 나노입자의 산소 및 일산화탄소 흡착 특성에 대한 전자밀도함수이론 연구

  • An, Hyesung (Department of Materials Science and Engineering, Chungnam National University) ;
  • Ha, Hyunwoo (Department of Materials Science and Engineering, Chungnam National University) ;
  • Yoo, Mi (Department of Materials Science and Engineering, Chungnam National University) ;
  • Choi, Hyuck (Department of Materials Science and Engineering, Chungnam National University) ;
  • Kim, Hyun You (Department of Materials Science and Engineering, Chungnam National University)
  • 안혜성 (충남대학교 신소재공학과) ;
  • 하현우 (충남대학교 신소재공학과) ;
  • 유미 (충남대학교 신소재공학과) ;
  • 최혁 (충남대학교 신소재공학과) ;
  • 김현유 (충남대학교 신소재공학과)
  • Received : 2018.04.09
  • Accepted : 2018.06.05
  • Published : 2018.06.27
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Abstract

We perform density functional theory calculations to study the CO and $O_2$ adsorption chemistry of Pt@X core@shell bimetallic nanoparticles (X = Pd, Rh, Ru, Au, or Ag). To prevent CO-poisoning of Pt nanoparticles, we introduce a Pt@X core-shell nanoparticle model that is composed of exposed surface sites of Pt and facets of X alloying element. We find that Pt@Pd, Pt@Rh, Pt@Ru, and Pt@Ag nanoparticles spatially bind CO and $O_2$, separately, on Pt and X, respectively. Particularly, Pt@Ag nanoparticles show the most well-balanced CO and $O_2$ binding energy values, which are required for facile CO oxidation. On the other hand, the $O_2$ binding energies of Pt@Pd, Pt@Ru, and Pt@Rh nanoparticles are too strong to catalyze further CO oxidation because of the strong oxygen affinity of Pd, Ru, and Rh. The Au shell of Pt@Au nanoparticles preferentially bond CO rather than $O_2$. From a catalysis design perspective, we believe that Pt@Ag is a better-performing Pt-based CO-tolerant CO oxidation catalyst.

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References

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