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Density functional study on benzene, toluene, ethylbenzene and xylene adsorptions on ZnO(100) surface
Nugrahaa, Saputro A.G.a, Agusta M.K.a, Akbar F.T.a, Pramudya A.D.a
a Advanced Functional Materials Research Group, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2019, Universitas Jenderal Soedirman. All rights reserved.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.[/vc_column_text][vc_empty_space][vc_separator css=".vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}"][vc_empty_space][megatron_heading title="Author keywords" size="size-sm" text_align="text-left"][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=".vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}"][vc_empty_space][megatron_heading title="Indexed keywords" size="size-sm" text_align="text-left"][vc_column_text]Adsorption,Benzene,Density functional theory,Ethylbenzene,Toluene,Xylene,ZnO(100) surface[/vc_column_text][vc_empty_space][vc_separator css=".vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}"][vc_empty_space][megatron_heading title="Funding details" size="size-sm" text_align="text-left"][vc_column_text]This work is funded by the Osaka Gas Foundation of International Cultural Exchange (OGFICE) 2018 program. Some of calculations were performed using high performance computing facility in Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung.[/vc_column_text][vc_empty_space][vc_separator css=".vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}"][vc_empty_space][megatron_heading title="DOI" size="size-sm" text_align="text-left"][vc_column_text]https://doi.org/10.20884/1.jm.2019.14.1.501[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]