Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface

PDF
Full Text
Nugraha Nugraha, Adhitya Gandaryus Saputro, Mohammad Kemal Agusta, Fiki Taufik Akbar, Aditya Dimas Pramudya

Abstract


We study the interaction between benzene, toluene, ethylbenzene and xylene (BTEX) molecules with ZnO(100) surface by means of density functional theory-based calculations. We find that these interactions result in the physical adsorptions of BTEX gases with adsorption distances larger than 2 Å. These adsorptions are governed by the van der Waals interaction instead of the covalent interaction. We also find that the trend of the strength of BTX adsorptions on ZnO(100) surface  is in line with the experimental trend of sensitivity of ZnO material towards BTX gases (benzene < tolune < xylene). We explain this relation by using one of the sensing mechanism within the ionosorption model. By using this relation, we also predict that the response of ZnO towards ethylbenzene will be similar to the response towards toluene since these two molecules have similar adsorption energies on ZnO(100) surface. 

Keywords


adsorption; benzene; toluene; ethylbenzene; xylene; density functional theory; ZnO(100) surface



DOI: http://dx.doi.org/10.20884/1.jm.2019.14.1.501

Metric logoArticle Metrics


This article has been viewed: 140 (times)
PDF file viewed / downloaded: 111 (times)

Refbacks

  • There are currently no refbacks.


Logo Unsoed

Molekul

Jurnal Ilmiah Kimia
Department of Chemistry, Faculty of Mathematics and Natural Sciences,
Universitas Jenderal Soedirman, Purwokerto, Indonesia

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.