한국수소및신에너지학회논문집 (Transactions of the Korean hydrogen and new energy society)

  • 제34권2호
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  • Pages.169-177
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  • 2023
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  • 1738-7264(pISSN)
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  • 2288-7407(eISSN)
한국수소및신에너지학회 (The Korean Hydrogen and New Energy Society)
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가역적 수소 저장을 위한 마그네슘 알라네이트 (Mg(AlH4)2) 나노 입자 활용 : 밀도범함수이론 연구

DFT Investigation of Phase Stability of Magnesium Alanate (Mg(AlH4)2) for Reversible Hydrogen Storage

  • 임동희 (충북대학교 환경공학과) ;
  • 배은민 (충북대학교 환경공학과) ;
  • 한영수 (충남대학교 환경공학과)
  • DONG-HEE LIM (Department of Environmental Engineering, Chungbuk National University) ;
  • EUNMIN BAE (Department of Environmental Engineering, Chungbuk National University) ;
  • YOUNG-SOO HAN (Department of Environmental Engineering, Chungnam National University)
  • 투고 : 2023.02.28
  • 심사 : 2023.04.25
  • 발행 : 2023.04.28
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초록

Phase stability diagrams were constructed for magnesium alanate (Mg(AlH4)2) nanoparticles to investigate the reversible hydrogen storage reaction by using density functional theory. Our findings indicate that bulk Mg(AlH4)2 shows favorable hydrogen release, but unfavorable hydrogen uptake (adsorption) reactions. However, for Mg(AlH4)2 nanoparticles, it was observed that hydrogen release and recharge can be achieved by controlling the particle size and temperature. Furthermore, by predicting the decomposition phase diagram of Mg(AlH4)2 nanoparticles with varying hydrogen partial pressure, it was discovered that reversible dehydrogenation reactions can occur even in relatively large nanoparticles by controlling the hydrogen partial pressure.

키워드

과제정보

이 논문은 충북대학교 국립대학육성사업(2022) 지원을 받아 작성되었습니다. 클러스터 전개법 계산 코드를 제공해 주신 Johns Hopkins University의 Tim Mueller에게 감사함을 전합니다.

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