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Tuning the dehydrogenation performance of dibenzyl toluene as liquid organic hydrogen carriers

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Abstract
Strategies to decrease the dehydrogenation enthalpy (ΔHd) of dibenzyl toluene (DBT) were examined by density functional theory (DFT) modeling. The stronger electron-donating substituent showed higher hydrogen-releasing properties. The sequences of the dehydrogenation process of perhydro-dibenzyl toluene (18H-DBT) and perhydro-lithium 3,5-dibenzyl phenolate (18H-DBT-OLi), which is the compound of modified DBT with the highest potential, were the same. The energy required to release hydrogen from 18H-DBT-OLi (11.514 kcal/mol) was smaller than that from 18H-DBT (12.574 kcal/mol). In the hydrogen-releasing process, the rate-determining steps for the dehydrogenation of 18H-DBT and 18H-DBT-OLi were the 12H-DBT → 10H-DBT + H2 and 12H-DBT-OLi → 10H-DBT-OLi + H2 steps, respectively. Furthermore, the charge distribution of 18H-DBT and 18H-DBT-OLi was also explored.
Author(s)
강성구허승현후인 옥 이엠
Issued Date
2021
Type
Article
Keyword
AnalysisDehydrogenationDensity functional theoryDensity functionalsDibenzyl tolueneHydrogenLiquid organic hydrogen carriersToluene
DOI
10.1016/j.ijhydene.2021.08.039
URI
https://oak.ulsan.ac.kr/handle/2021.oak/8823
https://ulsan-primo.hosted.exlibrisgroup.com/primo-explore/fulldisplay?docid=TN_cdi_gale_infotracacademiconefile_A676830171&context=PC&vid=ULSAN&lang=ko_KR&search_scope=default_scope&adaptor=primo_central_multiple_fe&tab=default_tab&query=any,contains,Tuning%20the%20dehydrogenation%20performance%20of%20dibenzyl%20toluene%20as%20liquid%20organic%20hydrogen%20carriers&offset=0&pcAvailability=true
Publisher
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Location
영국
Language
영어
ISSN
0360-3199
Citation Volume
46
Citation Number
70
Citation Start Page
34788
Citation End Page
34796
Appears in Collections:
Engineering > Aerospace Engineering
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