Ab initio molecular dynamics simulation of ethanol decompositionon platinum cluster at initial stage of carbon nanotube growth

Shibuta, Yasushi, Shimamura, Kohei, Arifin, Rizal and Shimojo, Fuyuki (2015) Ab initio molecular dynamics simulation of ethanol decompositionon platinum cluster at initial stage of carbon nanotube growth. Chemical Physics Letters, 636. pp. 110-116.

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Abstract

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.

Item Type:	Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Engineering > Department of Informatic Engineering
Depositing User:	Library Umpo
Date Deposited:	28 Jan 2016 03:49
Last Modified:	28 Jan 2016 03:49
URI:	https://eprints.umpo.ac.id/id/eprint/1726

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