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Density functional theory study: Interactions of lithium-montmorillonite with poly (ethylene oxide) as preliminary investigation of lithium polymer conductivity
Lintangpradipto M.N.a, Wungu T.D.K.b, Lubis A.H.c, Dipojono H.K.a, Nugrahaa
a Department of Engineering Physics, Institute of Technology Bandung, Indonesia
b Department of Applied Physics, Graduate School of Engineering, Osaka University, Japan
c Department of Electrical Engineering, Indonesia Al Azhar University, 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]In this study, the interactions between poly (ethylene oxide) (PEO) and lithiummontmorillonite (LiMMT) have been investigated using density functional theory (DFT) calculation. The results of calculations show that the adsorption process of PEO on the LiMMT surface is physisorption with adsorption energy of -0.063 eV. This observation is consistent with the results of our calculations on PES (Potential Energy Surface) and PEC (Potential Energy Curve). The formation of space between PEO and LiMMT are found in range of 3.4 – 4.2 Å which are in good agreement with experimental results. © (2014) Trans Tech Publications, Switzerland.[/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]Adsorption energies,Adsorption process,Density functional theory studies,Lithium-montmorillonite,Poly (ethylene oxide) (PEO),Potential energy curves,Space between[/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]Density functional theory,Lithium-montmorillonite,Physisorption,Poly (ethylene oxide)[/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][/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/10.4028/www.scientific.net/AMR.893.790[/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]