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가역적 수소 저장을 위한 마그네슘 알라네이트 (Mg(AlH4)2) 나노 입자 활용: 밀도범함수이론 연구
임동희,배은민,한영수 한국수소및신에너지학회 2023 한국수소 및 신에너지학회논문집 Vol.34 No.2
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.