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제일원리전산을 이용한 연료전지용 나노 스케일 백금 합금촉매에 대한 열역학적 구조 분석
노승효(Noh Seunghyo),한병찬(Han Byungchan) 한국태양에너지학회 2012 한국태양에너지학회 학술대회논문집 Vol.2012 No.3
Over the last decade, performances of low temperature fuel cells are substantially improved by developing highly active Pt-M alloy catalysts. The electrochemical stability of those catalysts, however, still does not meet the commercial grade for fuel cells to be long-term power sources of electrical vehicles. To unveil a major mechanism causing such weak durability, we extensively utilize ab-initio computations on nano-scale Pt-Co alloy catalysts and analyze thermodynamically the most stable structure as a function of compositional variation. Our results indicate that there is a certain feature governing the particle distribution of a specific alloy element on the nano-scale catalysts, which aggravates the electrochemical degradation.