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Effect of lithium absorption at tetrahedral site and isomorphic substitution on montmorillonite properties: A density functional theory study
Wungu T.D.K.a, Dino W.A.a, Dipojono H.K.b, Kasai H.a
a Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Japan
b Department of Engineering Physics, Institute of Technology Bandung, 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]This study deals with the effect of the isomorphic substitution on the sorption of two Li atoms on montmorillonite using density functional theory (DFT). The isomorphic substitution is carried out by modifying the atomic composition of the upper tetrahedral layer of the montmorillonite by replacing one Si atom with one Al atom on the said position. Note that in the conventional structure, Si atom is located at the upper tetrahedral layer of montmorillonite. Results show that one Li atom is likely to be situated in the vacant tetrahedral site and the other one is in the vacant octahedral site, for both of the two montmorillonite systems (isomorphic substitution and conventional structure). The sorption energy was found to be-6.31 eV at the most stable configuration, that is for the isomorphic substitution. © 2011 The Japan Society of Applied Physics.[/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]A-density,Atomic compositions,Isomorphic substitution,Li atoms,Octahedral sites,Si atoms,Sorption energy,Stable Configuration,Tetrahedral sites[/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][/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/10.1143/JJAP.50.055701[/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]