We perform density functional theory calculations to study the CO and O2 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 O2, separately, on Pt and X, respectively. Particularly, Pt@Ag nanoparticles show the most well-balanced CO and O2 binding energy values, which are required for facile CO oxidation. On the other hand, the O2 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 O2. From a catalysis design perspective, we believe that Pt@Ag is a better-performing Ptbased CO-tolerant CO oxidation catalyst.

Abstract
 1. 서 론
 2. 연구 방법
 3. 결과 및 고찰
 4. 결 론
 References

• 안혜성(충남대학교 신소재공학과) | Hyesung An (Department of Materials Science and Engineering, Chungnam National University)
• 하현우(충남대학교 신소재공학과) | Hyunwoo Ha (Department of Materials Science and Engineering, Chungnam National University)
• 유 미(충남대학교 신소재공학과) | Mi Yoo (Department of Materials Science and Engineering, Chungnam National University)
• 최 혁(충남대학교 신소재공학과) | Hyuck Choi (Department of Materials Science and Engineering, Chungnam National University)
• 김현유(충남대학교 신소재공학과) | Hyun You Kim (Department of Materials Science and Engineering, Chungnam National University) Corresponding author