Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations

Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations

Nickel oxide (NiO) nanoparticles were synthesized at different pH levels via a sol–gel method and calcined using microwave assistance. The study explored the effects of pH on NiO nanoparticles morphology, structure and electronic properties. Density functional theory (DFT + U) calculations were empl...

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Published in:Inorganic Chemistry Communications
Main Author: Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
Format: Article
Language:English
Published: Elsevier B.V. 2024
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85190985931&doi=10.1016%2fj.inoche.2024.112415&partnerID=40&md5=60cc97a120f466b5fc03746d53db85f6
id 2-s2.0-85190985931
spelling 2-s2.0-85190985931
Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
2024
Inorganic Chemistry Communications
164

10.1016/j.inoche.2024.112415
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85190985931&doi=10.1016%2fj.inoche.2024.112415&partnerID=40&md5=60cc97a120f466b5fc03746d53db85f6
Nickel oxide (NiO) nanoparticles were synthesized at different pH levels via a sol–gel method and calcined using microwave assistance. The study explored the effects of pH on NiO nanoparticles morphology, structure and electronic properties. Density functional theory (DFT + U) calculations were employed to investigate the structural and electronic properties of the material. NiO synthesized at pH 8 displayed superior crystallinity and particle size distribution, with spherical-like nanoparticles averaging 3 nm in size. DFT + U calculations revealed a band gap of 4.07 eV and a surface energy convergence of 51 meV/Å2, indicating stability. These findings suggest pH 8 as the optimal condition for NiO synthesis. Electrochemical tests demonstrated a high specific capacitance of 87.7F g−1 at a scan rate of 10 mV s−1, indicating promising electrochemical properties for supercapacitor applications. © 2024 Elsevier B.V.
Elsevier B.V.
13877003
English
Article
author Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
spellingShingle Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
author_facet Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
author_sort Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
title Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
title_short Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
title_full Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
title_fullStr Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
title_full_unstemmed Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
title_sort Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
publishDate 2024
container_title Inorganic Chemistry Communications
container_volume 164
container_issue
doi_str_mv 10.1016/j.inoche.2024.112415
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85190985931&doi=10.1016%2fj.inoche.2024.112415&partnerID=40&md5=60cc97a120f466b5fc03746d53db85f6
description Nickel oxide (NiO) nanoparticles were synthesized at different pH levels via a sol–gel method and calcined using microwave assistance. The study explored the effects of pH on NiO nanoparticles morphology, structure and electronic properties. Density functional theory (DFT + U) calculations were employed to investigate the structural and electronic properties of the material. NiO synthesized at pH 8 displayed superior crystallinity and particle size distribution, with spherical-like nanoparticles averaging 3 nm in size. DFT + U calculations revealed a band gap of 4.07 eV and a surface energy convergence of 51 meV/Å2, indicating stability. These findings suggest pH 8 as the optimal condition for NiO synthesis. Electrochemical tests demonstrated a high specific capacitance of 87.7F g−1 at a scan rate of 10 mV s−1, indicating promising electrochemical properties for supercapacitor applications. © 2024 Elsevier B.V.
publisher Elsevier B.V.
issn 13877003
language English
format Article
accesstype
record_format scopus
collection Scopus
_version_ 1809677880918016000

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