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Enthalpy of Formation of NaxCoO2 and (Na, Mg)xCoO2 Systems: A First Principle Calculation Study
Kurniawan I.a, Prijamboedi B.a
a Inorganic and Physical Chemistry Research Division, Faculty of Mathematics and Natural Sciences, Bandung Institute of Technology, 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 Published under licence by IOP Publishing Ltd.Enthalpy of formation of NaxCoO2 (NCO) compounds with 0 < x < 1 and partially substituted Na+ ions with Mg2+ ions, (Na, Mg)xCoO2 (NMCO) has been calculated using full potential-linear augmented plane wave method within density functional theory. The enthalpy of formation of NCO was found to decrease as sodium concentration, x increases. We found that the enthalpy of formation decreases more rapidly in region of 0 < x < 0.55 and slower in 0.55 < x < 1, which is indicating the presence of two different stability region against sodium concentration. The substitution of Mg2+ into Na+ sites decreases the enthalpy of formation of NCO compound and suggests Mg2+ substitution could increase the stability of NCO compound. The Mg2+ substitution also affect the lattice parameters. In the electronic structure, Mg2+ substitution is found to lower the position of unfilled Co-3d band for about 0.2 eV compared to the NCO compound. The computational results also indicate that the Mg2+ substitution will not affect Seebeck coefficient especially at high temperature.[/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]Computational results,Enthalpy of formation,First principle calculations,Full potential linear augmented plane wave methods,High temperature,NaxCoO2,Stability regions[/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/10.1088/1742-6596/1204/1/012028[/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]