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Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation

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Main Authors: Fatin Nabilah, Sazman, Noor Atiqah, Md Nasir, Fadhlul Wafi, Badrudin, Shahrul Izwan, Ahmad, Mohamad Fariz, Mohamad Taib, Muhd Zu Azhan, Yahya
Other Authors: mfariz@uitm.edu.my
Format: Article
Language:English
Published: Universiti Malaysia Perlis (UniMAP) 2021
Subjects:
Bond order
Cathode material
Defect
First principles
Potassium-Ion Battery
Prussian Blue
Vacancy
Water molecules
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69753
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spelling my.unimap-697532021-02-18T04:13:55Z Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation Fatin Nabilah, Sazman Noor Atiqah, Md Nasir Fadhlul Wafi, Badrudin Shahrul Izwan, Ahmad Mohamad Fariz, Mohamad Taib Muhd Zu Azhan, Yahya mfariz@uitm.edu.my fadhlul@upnm.edu.my Bond order Cathode material Defect First principles Potassium-Ion Battery Prussian Blue Vacancy Water molecules Link to publisher's homepage at http://ijneam.unimap.edu.my Fe(CN)6 vacancies will usually form in the process of Prussian Blue synthetization due to rapid precipitation then will be occupied by water (H2O) molecules. Through first principles calculation, this situation is simulated and the effect of water H2O molecules toward the electronic and structural properties are reported and discussed. In these theoretical calculations, the structural properties and electronic properties of pure PB and hydrated PB have been analysed by using density functional theory (DFT). Based on density functional theory (DFT), generalized gradient approximation (GGA-PBE) and GGA+U were used as exchange correlation functionals. As the result, bandgap for GGA-PBE+U was obtained 1.66 eV for pure Prussian Blue (PB). The defect and water molecules were found to influence on the bandgap and density of state of this material and 1.033 eV bandgap were obtained. Base on the lattice parameter, the structure of hydrated PB are shrinking and distorted from the ideal cubic. 2021-02-18T04:13:55Z 2021-02-18T04:13:55Z 2020-12 Article International Journal of Nanoelectronics and Materials, vol.13(Special Issue), 2020, pages 75-82 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69753 en NANOSYM, 2019; Universiti Malaysia Perlis (UniMAP)
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Bond order
Cathode material
Defect
First principles
Potassium-Ion Battery
Prussian Blue
Vacancy
Water molecules
spellingShingle Bond order
Cathode material
Defect
First principles
Potassium-Ion Battery
Prussian Blue
Vacancy
Water molecules
Fatin Nabilah, Sazman
Noor Atiqah, Md Nasir
Fadhlul Wafi, Badrudin
Shahrul Izwan, Ahmad
Mohamad Fariz, Mohamad Taib
Muhd Zu Azhan, Yahya
Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation
description Link to publisher's homepage at http://ijneam.unimap.edu.my
author2 mfariz@uitm.edu.my
author_facet mfariz@uitm.edu.my
Fatin Nabilah, Sazman
Noor Atiqah, Md Nasir
Fadhlul Wafi, Badrudin
Shahrul Izwan, Ahmad
Mohamad Fariz, Mohamad Taib
Muhd Zu Azhan, Yahya
format Article
author Fatin Nabilah, Sazman
Noor Atiqah, Md Nasir
Fadhlul Wafi, Badrudin
Shahrul Izwan, Ahmad
Mohamad Fariz, Mohamad Taib
Muhd Zu Azhan, Yahya
author_sort Fatin Nabilah, Sazman
title Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation
title_short Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation
title_full Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation
title_fullStr Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation
title_full_unstemmed Effect of water molecules toward the structural and electronic properties of Prussian Blue cathode material for potassium battery: A first principles investigation
title_sort effect of water molecules toward the structural and electronic properties of prussian blue cathode material for potassium battery: a first principles investigation
publisher Universiti Malaysia Perlis (UniMAP)
publishDate 2021
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69753
_version_ 1698698646279684096
score 13.214268

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