MATEC Web Conf.
Volume 156, 2018The 24th Regional Symposium on Chemical Engineering (RSCE 2017)
|Number of page(s)||5|
|Section||Reaction Engineering and Catalysis|
|Published online||14 March 2018|
Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation
Dian Nuswantoro University, Department of Computer Science, 50131, Semarang, Indonesia
2 Bandung Institute of Technology, Department of Engineering Physics, 40132, Bandung, Indonesia
3 Bandung Institute of Technology, Department of Chemical Engineering, 40132, Bandung, Indonesia
4 Research Center for Nanoscience and Nanotechnology, Bandung Institute of Technology, 40132, Bandung, Indonesia
* Corresponding author: firstname.lastname@example.org
Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO) or decarbonylation (DCO) processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT). This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.
© The Authors, published by EDP Sciences, 2018
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (http://creativecommons.org/licenses/by/4.0/).
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