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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26088
|2 doi
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|a pubmed24n1007.xml
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|a (NLM)31618481
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Damte, Jemal Yimer
|e verfasserin
|4 aut
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| 245 |
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|a B, N-co-doped graphene-supported Ir and Pt clusters for methane activation and C─C coupling
|b A density functional theory study
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 04.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a Methane conversion by using transition metal catalysts plays in an important role in various usages of the industrial process. The mechanism of methane conversion on B, N-co-doped graphene supported Ir and Pt clusters, BNG-Ir4 and BNG-Pt4, have been investigated using density functional theory calculations. Methane was found to adsorb on BNG-Ir4 and BNG-Pt4 clusters via strong agostic interactions. The first step of methane dehydrogenation on BNG-Ir4 has a lower energy barrier, indicating a facile methane dissociation on BNG-Ir4. In addition, it shows that hydrogen molecule can form on the BNG-Ir4 and hydrogen can desorb from the surface. Besides, the C-C coupling reaction of CH3 to form ethane is a more thermodynamically favorable process than CH3 dehydrogenation on BNG-Ir4. Further, ethane is easier to desorb from the surface due to its low desorption energy. Therefore, the BNG-Ir4 cluster is a potential catalyst for activating methane to form ethane and to produce hydrogen. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a density functional theory
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| 650 |
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|a graphene
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| 650 |
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|a iridium
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| 650 |
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|a methane conversion
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| 650 |
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|a platinum
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| 700 |
1 |
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|a Zhu, Zhan-Jun
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Lin, Pin-Jun
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yeh, Chen-Hao
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Jiang, Jyh-Chiang
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 3 vom: 30. Jan., Seite 194-202
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:3
|g day:30
|g month:01
|g pages:194-202
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|u http://dx.doi.org/10.1002/jcc.26088
|3 Volltext
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