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The adsorption of C2H2, C2H4, and C2H6 on single fe atom doped SWCNT: A density functional theory study
Yusfi M.a, Jonuarti R.a,b, Wungu T.D.K.a, Munir M.M.a, Suprijadia
a Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, 25171, 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]© 2020, Universiti Malaysia Perlis. All rights reserved.The adsorption of certain hydrocarbon gases (C2H2, C2H4, and C2H6) on Fe-doped and Fe-decorated SWCNTs have been researched using Density Functional Theory (DFT) calculations. Three Fe-decorated SWCNT configurations, which are bridge, hollow, and top position of Fe on SWCNT, were calculated to discover the highest energy interaction. The Fe on the hollow configuration was found to be the most stable configuration. The results also show that Fe-decorated SWCNT has stronger adsorption energy than Fe doped SWCNT. Based on geometry structure and adsorption energy, Fe-SWCNT has the best sensitivity for C2H2 compared to C2H4 and C2H6. The adsorption energy order from the highest to the lowest is C2H2< C2H4 < C2H6.[/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]C2H2,C2H4,C2H6,DFT,Gas Adsorption[/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]The authors are grateful to the Advanced computational laboratory, Physics Department, ITB that has supported this research and Lembaga Pengelola Dana Pendidikan (LPDP) that has funded this research.[/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][/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]