Journal of Hydrogen and New Energy (한국수소및신에너지학회논문집)

The Korean Hydrogen and New Energy Society (한국수소및신에너지학회)
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First-Principle Calculation Study of Cu Adsorption on X-doped (X=Ru, P, Si) 𝛾-Al2O3

X-doped (X=Ru, P, Si) 𝛾-Al2O3 상의 Cu 흡착 제일원리 계산 연구

  • Received : 2021.12.30
  • Accepted : 2022.02.04
  • Published : 2022.02.28
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Abstract

Copper (Cu)-based catalysts have been widely used in a methanol steam reforming (MSR) reaction for hydrogen production for air-independent propulsion (AIP) applications and their good catalytic activities have attracted much attention. However, the agglomeration of the catalytic active site Cu causes deteriorating the catalytic performance and suppression of Cu agglomeration is a crucial issue in the AIP applications that the MSR system is typically operated at 250-300℃ for a long time. R. Sakai et al. recently showed a computational study on the anchoring effect that reduces an agglomeration of active sites by doping in a supporter. In order to present the anchoring effect on 𝛾-Al2O3 supported Cu-based catalysts, in this study, the adsorption energies of Cu on X-doped (X=ruthenium, phosphorus, silicon) 𝛾-Al2O3 were calculated and Cu adsorption energy decreased due to a change of the electronic structure originated from doping, thereby proving the anchoring effect.

Keywords

Acknowledgement

본 연구는 국방연구개발사업의 일환으로 국방과학연구소에서 수행하는 기초연구(극환경 전원 고기능화 특화연구실)예산으로 수행되었다.

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