| 학회 |
한국화학공학회 |
| 학술대회 |
2021년 봄 (04/21 ~ 04/23, 부산 BEXCO) |
| 권호 |
27권 1호, p.865 |
| 발표분야 |
재료 |
| 제목 |
Identifying the substituent for dehydrogenation of dibenzyl toluene |
| 초록 |
AbstractLiquid organic hydrogen carriers (LOHCs) have attracted attention owing to their advantages in the storage and transport of hydrogen at ambient conditions. Dibenzyl toluene (DBT) has been considered as one of the most promising LOHC candidates. However, the hydrogen release from the hydrogen-rich form of DBT occurs at high temperatures. In this study, the effect of various substituents on the dehydrogenation of DBT was elucidated using density functional theory (DFT) methods. In specific, the charge distribution of DBT was investigated to understand the effect of the modified DBT. This study will be useful for facilitating the use of DBT as a LOHC.Keywords — Dibenzyl toluene, density functional theory, liquid organic hydrogen carriers |
| 저자 |
Huynh Ngoc-Diem1, Tran Van Phuc1, Jana Jayasmita2, Wang Linlin1, 강성구1, 허승현1
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| 소속 |
1Univ. of Ulsan, 2Univ. of ulsan |
| 키워드 |
화공재료 |
| E-Mail |
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| 원문파일 |
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