First principles calculation of CH 4 decomposition on nickel (111) surface

Rizal Arifin (), Yasushi Shibuta, Kohei Shimamura and Fuyuki Shimojo

The European Physical Journal B: Condensed Matter and Complex Systems, 2015, vol. 88, issue 11, 1-9

Abstract: The mechanism of the CH 4 decomposition on the nickel (111) surface is investigated by first principles calculations. The activation energy of each reaction is calculated using nudged elastic band method. The activation energy of hydrogen dissociation from a CH 2 fragment is found much lower than the one of a CH 3 fragment. This result is consistent with the fact, observed in our previous molecular dynamics (MD) simulations, that the CH 3 fragment is dissociated into a CH fragment and two hydrogen atoms spontaneously. The effects of finite temperature at 1500 K on the decomposition reaction of a CH 4 molecule and its fragments are also investigated using constraint MD method. While the temperature effects are barely visible in CH 4 and CH 2 dissociation processes, they reduce the activation free energy of hydrogen dissociation from CH 3 and CH fragments largely. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1140/epjb/e2015-60557-7

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