Ab Initio Molecular Dynamics Simulation of Ethylene Reaction on Nickel (111) Surface

Arifin, Rizal, Shibuta, Yasushi, Shimamura, Kohei, Shimojo, Fuyuki and Yamaguchi, Shu (2015) Ab Initio Molecular Dynamics Simulation of Ethylene Reaction on Nickel (111) Surface. The Journal of Physical Chemistry. pp. 3210-3216.

Text 2015 JPCC 119 3210-3216.pdf Restricted to Repository staff only Download (4MB)

Abstract

We performed ab initio molecular dynamics (MD) simulations of ethylene molecules on the nickel (111) surface to understand the initial stage of graphene growth via a chemical vapor deposition process. Several hydrogen atoms are dissociated from ethylene molecules during the MD simulations in three different reaction mechanisms. It is seen that the ethylene molecules are easily chemisorbed on the nickel surface. This chemisorption contributes significantly to the dissociation reactions of ethylene molecules on the nickel (111) surface. Furthermore, it is found from additional MD simulations that carbon atoms diffuse more easily into the nickel subsurface than carbon dimers.

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 04:18
Last Modified:	28 Jan 2016 04:18
URI:	http://eprints.umpo.ac.id/id/eprint/1729

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