| 학회 |
한국화학공학회 |
| 학술대회 |
2017년 가을 (10/25 ~ 10/27, 대전컨벤션센터) |
| 권호 |
23권 2호, p.1833 |
| 발표분야 |
에너지 환경 |
| 제목 |
First-Principles Studies of KMgH3 with Alkali Metal Dopants for Hydrogen Release |
| 초록 |
Searching effective materials for hydrogen storage have become a big challenge. Great attention has been paid to Mg-based hydrides due to the lightweight and good quality functional properties for hydrogen storage. Here, we used density functional theory (DFT) method to investigate the structural stability and hydrogen release properties of KMgH3 with alkali metal dopants and pressure effect. On the basis of the doped structures with different phases, the reaction enthalpies of the four possible dehydrogenation reaction pathways were calculated. The dopant and pressure play an important role in release hydrogen for KMgH3 by reason of the reduced reaction enthalpies. It means that the results present an efficient method to design new promising perovskite-type hydrides for hydrogen storage based on these studies. |
| 저자 |
리원원1, Yiming Mi2, Yiming Meng1, 강성구1, 김수진1, 정진석1
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| 소속 |
1울산대, 2Shanghai Univ. of Engineering Science |
| 키워드 |
에너지전환 |
| E-Mail |
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| 원문파일 |
초록 보기 |
