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2018 Vol.28, Issue 6 Preview Page
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

Hyesung An
,
Hyunwoo Ha
,
Mi Yoo
,
Hyuck Choi
,
Hyun You Kim†
안 혜성
,
하 현우
,
유 미
,
최 혁
,
김 현유†
Department of Materials Science and Engineering, Chungnam National University, Daejeon 34134, Republic of Korea
충남대학교 신소재공학과
†Corresponding author E-Mail : kimhy@cnu.ac.kr (H. Y. Kim, Chungnam Nat’l Univ.)
June 2018. pp. 365-369
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Abstract

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.

Keywords
density functional theory
Core@Shell nanoparticle
heterogeneous catalysis
first principle
oxidation
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Information
  • Publisher :Materials Research Society of Korea
  • Publisher(Ko) :한국재료학회
  • Journal Title :Korean Journal of Materials Research
  • Journal Title(Ko) :한국재료학회지
  • Volume : 28
  • No :6
  • Pages :365-369
  • Received Date : 2018-04-09
  • Revised Date : 2018-05-31
  • Accepted Date : 2018-06-05
  • DOI :https://doi.org/10.3740/MRSK.2018.28.6.365
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