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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Universiti Malaysia Perlis (UniMAP)
2021
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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) |
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Bond order Cathode material Defect First principles Potassium-Ion Battery Prussian Blue Vacancy Water molecules |
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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 |
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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 |