Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 서영웅 | - |
dc.date.accessioned | 2022-04-26T06:31:48Z | - |
dc.date.available | 2022-04-26T06:31:48Z | - |
dc.date.issued | 2020-08 | - |
dc.identifier.citation | CATALYSIS TODAY, v. 352, page. 345-353 | en_US |
dc.identifier.issn | 0920-5861 | - |
dc.identifier.issn | 1873-4308 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S092058611930536X?via%3Dihub | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/170298 | - |
dc.description.abstract | Liquid organic hydrogen carrier (LOHC) is one of the advantageous hydrogen storage technologies, which store hydrogen through a chemical bond in liquid organic compounds. We previously developed a promising LOHC material, 2-[N-methylbenzyl]pyridine (MBP). However, the mechanism and catalytic behavior for the dehydrogenation of dodecahydro-MBP (H-12-MBP) on the catalysts are not still clear. For the fundamental understanding of H-12-MBP dehydrogenation, we focused on the two main fragments of H-12-MBP that are 1,2-dimethyl cyclohexane (DCH) and 2-methyl piperidine (MPD). Density functional theory (DFT) calculations were performed to investigate their catalytic dehydrogenation on Pd(111) and Pt(111). In order to compare the catalytic activities, the reaction energy profiles for DCH and MPD on both surfaces were calculated. By identifying the rate-determining steps, it was found that Pd had higher (lower) catalytic activity for MPD (DCH) than Pt. The different dehydrogenation sequences on Pd(111) and Pt(111) due to the different preference of bond formation for pi and sigma, respectively can be one of the origins for the different catalytic activities between the two catalysts. | en_US |
dc.description.sponsorship | This research was financially supported by the Ministry of Trade, Industry & Energy (MOTIE) of the Republic of Korea (2017-3030041160) and National Research Foundation of Korea (NRF-2019M3E6A1064913). This work was also supported by the Super Computing center/KISTI with supercomputing resource including technical support (KSC-2018-CRE-0065). | en_US |
dc.language.iso | en | en_US |
dc.publisher | ELSEVIER | en_US |
dc.subject | Liquid organic hydrogen carrier | en_US |
dc.subject | Hydrogen storage | en_US |
dc.subject | Catalytic dehydrogenation | en_US |
dc.subject | Density functional theory | en_US |
dc.subject | 1,2-dimethyl cyclohexane | en_US |
dc.subject | 2-methyl piperidine | en_US |
dc.title | Density functional theory study on the dehydrogenation of 1,2-dimethyl cyclohexane and 2-methyl piperidine on Pd and Pt catalysts | en_US |
dc.type | Article | en_US |
dc.relation.no | Special SI | - |
dc.relation.volume | 352 | - |
dc.identifier.doi | 10.1016/j.cattod.2019.09.039 | - |
dc.relation.page | 345-353 | - |
dc.relation.journal | CATALYSIS TODAY | - |
dc.contributor.googleauthor | Yook, Hyunwoo | - |
dc.contributor.googleauthor | Kim, Kyeounghak | - |
dc.contributor.googleauthor | Park, Ji Hoon | - |
dc.contributor.googleauthor | Suh, Young-Woong | - |
dc.contributor.googleauthor | Han, Jeong Woo | - |
dc.relation.code | 2020048274 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DEPARTMENT OF CHEMICAL ENGINEERING | - |
dc.identifier.pid | ywsuh | - |
dc.identifier.orcid | https://orcid.org/0000-0002-2094-0724 | - |
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