A First Principles Study on Nano-scale Pt Alloy Structures for Fuel Cell Catalysts

제일원리전산을 이용한 연료전지용 나노 스케일 백금 합금촉매에 대한 열역학적 구조 분석

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.