Ab initio molecular dynamics simulation of ethanol decompositionon platinum cluster at initial stage of carbon nanotube growth
| Main Authors: | Shibuta, Yasushi, Shimamura, Kohei, Arifin, Rizal, Shimojo, Fuyuki |
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| Format: | Article PeerReviewed Book |
| Bahasa: | eng |
| Terbitan: |
Elsevier
, 2015
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| Subjects: | |
| Online Access: |
http://eprints.umpo.ac.id/1726/1/2015%20CPL%20636%20110-116.pdf http://eprints.umpo.ac.id/1726/ http://www.elsevier.com/locate/cplett |
Daftar Isi:
- tEthanol decomposition on a platinum cluster is investigated by ab initio MD simulation. As the dehydro-genation proceeds, the Mulliken charge of the methylene carbon becomes a positive value, whereas thatof the methyl carbon keeps a negative value. Especially, the Mulliken charge of the methylene carbonin CHxCO (x = 0, 1, 2 and 3) fragment molecules takes a large positive value. These fragment moleculescorrespond to those with C C bond that dissociated in the MD simulation. It suggests the large deviationin the Mulliken charge between methylene and methyl carbons is the key factor inducing the C C bonddissociation.