First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman

Battery is a device that converts chemical energy into electrical energy in a chemical reaction. For rechargeable battery, potassium ion battery (KIB) has been received great interest among researchers due to its low cost and abundance in Earth’s crust. The most suitable cathode material for KIB...

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Main Author:	Sazman, Fatin Nabilah
Format:	Thesis
Language:	English
Published:	2021
Subjects:	Lithium cells
Online Access:	https://ir.uitm.edu.my/id/eprint/60489/1/60489.pdf
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spelling	my-uitm-ir.604892022-05-30T02:10:03Z First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman 2021-10 Sazman, Fatin Nabilah Lithium cells Battery is a device that converts chemical energy into electrical energy in a chemical reaction. For rechargeable battery, potassium ion battery (KIB) has been received great interest among researchers due to its low cost and abundance in Earth’s crust. The most suitable cathode material for KIB is Prussian blue (PB) (Fe4[Fe(CN)6]3). In this work, the structural and electronic properties of hydrated PB, pure PB, KPB and K2PB were calculated using density functional theory (DFT) within Cambridge Serial Total Energy Package (CASTEP) computer code. From the geometrical optimization of pure PB, the generalized gradient approximation for Perdew-Burke-Ernzerhof Scheme (GGA-PBE) functional shows the most comparable structural properties with experiment data compare to local density approximation by Ceperley and Adler as parameterized by Perdew and Zunger (LDA-CAPZ) and the generalized gradient approximation for Perdew-Burke-Ernzerhof for solids (GGA-PBEsol) functional. From this result, all the calculation of structural properties and electronic properties for hydrated PB, KPB and K2PB is calculated by GGA-PBE functional. For the PB with the presence of water (hydrated PB), the optimized structure of PB in the cubic structure becomes distorted which changes its lattice. Upon removing Fe(CN)6 and introduction of H2O into the cavity of Prussian blue, the structure undergoes a slight contraction and is distorted from the ideal cubic cell. Upon the addition, the electronic properties of the pure PB have been calculated with GGA-PBE functional and it is found that the band gap slightly underestimated from the experimental value which is 0.72 eV. Hubbard U was used to broaden the bands crossing the Fermi level. Thus, by using GGA-PBE+U, the band gap produced 1.77 eV with U for Fe3+ is 6 eV and Fe2+ is 4 eV. So, the value of band gap of pure PB show 1.13% of percentage difference with band gap of the experimental value which is 1.75 eV. With the intercalation of K+ into PB, the intercalation voltage was calculated and it shows that the voltage for KPB is higher compared to K2PB which agrees with experimental data. The intercalation voltage with different numbers of K+ in PB is calculated to be 4.33 V and 1.40 V for KPB and K2PB which are in good agreement with the reported experiment, 4.20 V and 1.20 V. It is found that the calculated voltage has been improved near to experimental value. Therefore, the firstprinciples calculation in this work can give more understanding of the behaviour of hydrated PB, pure PB, KPB and K2PB for its uses as cathode material in KIB. 2021-10 Thesis https://ir.uitm.edu.my/id/eprint/60489/ https://ir.uitm.edu.my/id/eprint/60489/1/60489.pdf text en public masters Universiti Teknologi MARA Faculty of Applied Sciences Mohamad Taib, Mohamad Fariz (Dr.)
institution	Universiti Teknologi MARA
collection	UiTM Institutional Repository
language	English
advisor	Mohamad Taib, Mohamad Fariz (Dr.)
topic	Lithium cells
spellingShingle	Lithium cells Sazman, Fatin Nabilah First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman
description	Battery is a device that converts chemical energy into electrical energy in a chemical reaction. For rechargeable battery, potassium ion battery (KIB) has been received great interest among researchers due to its low cost and abundance in Earth’s crust. The most suitable cathode material for KIB is Prussian blue (PB) (Fe4[Fe(CN)6]3). In this work, the structural and electronic properties of hydrated PB, pure PB, KPB and K2PB were calculated using density functional theory (DFT) within Cambridge Serial Total Energy Package (CASTEP) computer code. From the geometrical optimization of pure PB, the generalized gradient approximation for Perdew-Burke-Ernzerhof Scheme (GGA-PBE) functional shows the most comparable structural properties with experiment data compare to local density approximation by Ceperley and Adler as parameterized by Perdew and Zunger (LDA-CAPZ) and the generalized gradient approximation for Perdew-Burke-Ernzerhof for solids (GGA-PBEsol) functional. From this result, all the calculation of structural properties and electronic properties for hydrated PB, KPB and K2PB is calculated by GGA-PBE functional. For the PB with the presence of water (hydrated PB), the optimized structure of PB in the cubic structure becomes distorted which changes its lattice. Upon removing Fe(CN)6 and introduction of H2O into the cavity of Prussian blue, the structure undergoes a slight contraction and is distorted from the ideal cubic cell. Upon the addition, the electronic properties of the pure PB have been calculated with GGA-PBE functional and it is found that the band gap slightly underestimated from the experimental value which is 0.72 eV. Hubbard U was used to broaden the bands crossing the Fermi level. Thus, by using GGA-PBE+U, the band gap produced 1.77 eV with U for Fe3+ is 6 eV and Fe2+ is 4 eV. So, the value of band gap of pure PB show 1.13% of percentage difference with band gap of the experimental value which is 1.75 eV. With the intercalation of K+ into PB, the intercalation voltage was calculated and it shows that the voltage for KPB is higher compared to K2PB which agrees with experimental data. The intercalation voltage with different numbers of K+ in PB is calculated to be 4.33 V and 1.40 V for KPB and K2PB which are in good agreement with the reported experiment, 4.20 V and 1.20 V. It is found that the calculated voltage has been improved near to experimental value. Therefore, the firstprinciples calculation in this work can give more understanding of the behaviour of hydrated PB, pure PB, KPB and K2PB for its uses as cathode material in KIB.
format	Thesis
qualification_level	Master's degree
author	Sazman, Fatin Nabilah
author_facet	Sazman, Fatin Nabilah
author_sort	Sazman, Fatin Nabilah
title	First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman
title_short	First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman
title_full	First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman
title_fullStr	First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman
title_full_unstemmed	First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman
title_sort	first-principles study on properties of hydrated and pure prussian blue with potassium ion intercalation for cathode material of potassium ion battery / fatin nabilah sazman
granting_institution	Universiti Teknologi MARA
granting_department	Faculty of Applied Sciences
publishDate	2021
url	https://ir.uitm.edu.my/id/eprint/60489/1/60489.pdf
_version_	1783735131921448960

First-principles study on properties of hydrated and pure Prussian blue with potassium ion intercalation for cathode material of potassium ion battery / Fatin Nabilah Sazman

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