Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method

Kaolinite is an essential mineral with numerous applications across many sectors. One of them is in the agricultural industry, in which it is a crucial component in the method of controlled-release fertilizer. This manuscript reports the use of different functionals and basis sets on the structural...
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Autor*in:	Nur Najwa-Alyani Mohd Nabil [verfasserIn] Lee Sin Ang [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	density functional theory kaolinite urea electrostatic potential surface kaolinite-urea interaction

Übergeordnetes Werk:	In: Indonesian Journal of Chemistry - Department of Chemistry, Universitas Gadjah Mada, 2017, 22(2022), 2, Seite 361-373
Übergeordnetes Werk:	volume:22 ; year:2022 ; number:2 ; pages:361-373

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc Journal toc

DOI / URN:	10.22146/ijc.68599

Katalog-ID:	DOAJ025362127

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callnumber-first	Q - Science
author	Nur Najwa-Alyani Mohd Nabil
spellingShingle	Nur Najwa-Alyani Mohd Nabil misc QD1-999 misc density functional theory misc kaolinite misc urea misc electrostatic potential surface misc kaolinite-urea interaction misc Chemistry Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method
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topic_title	QD1-999 Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method density functional theory kaolinite urea electrostatic potential surface kaolinite-urea interaction
topic	misc QD1-999 misc density functional theory misc kaolinite misc urea misc electrostatic potential surface misc kaolinite-urea interaction misc Chemistry
topic_unstemmed	misc QD1-999 misc density functional theory misc kaolinite misc urea misc electrostatic potential surface misc kaolinite-urea interaction misc Chemistry
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title	Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method
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title_full	Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method
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title_sort	selecting suitable functionals and basis sets on the study structural and adsorption of urea-kaolinite system using cluster method
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title_auth	Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method
abstract	Kaolinite is an essential mineral with numerous applications across many sectors. One of them is in the agricultural industry, in which it is a crucial component in the method of controlled-release fertilizer. This manuscript reports the use of different functionals and basis sets on the structural and electronic properties of kaolinite's surface, intending to find reliable methods among those tested. Four different functionals, B3LYP, CAM-B3LYP, M06-2X, TPSSTPSS, complemented with various basis sets, were used in this study. The results show that TPSSTPSS complement with 6-311G** provides good agreement with previous research and experimental results among different functionals and basis sets used. The quantitative analysis was done to optimize the kaolinite molecule. Selected extrema points were used to place the urea molecule for the interaction of urea-kaolinite studies. The urea's interaction with kaolinite was reported at a different interaction site in the gas phase and different orientations of the urea molecule. Urea molecule was optimized above the Al–O and Si–O surfaces with their energy difference calculated. Our results showed that both surfaces act as promising adsorbents among the different orientations of the urea on both the Al–O and Si–O surfaces. However, Al–O, and Si–O had another preferable interaction site to the urea molecules.
abstractGer	Kaolinite is an essential mineral with numerous applications across many sectors. One of them is in the agricultural industry, in which it is a crucial component in the method of controlled-release fertilizer. This manuscript reports the use of different functionals and basis sets on the structural and electronic properties of kaolinite's surface, intending to find reliable methods among those tested. Four different functionals, B3LYP, CAM-B3LYP, M06-2X, TPSSTPSS, complemented with various basis sets, were used in this study. The results show that TPSSTPSS complement with 6-311G** provides good agreement with previous research and experimental results among different functionals and basis sets used. The quantitative analysis was done to optimize the kaolinite molecule. Selected extrema points were used to place the urea molecule for the interaction of urea-kaolinite studies. The urea's interaction with kaolinite was reported at a different interaction site in the gas phase and different orientations of the urea molecule. Urea molecule was optimized above the Al–O and Si–O surfaces with their energy difference calculated. Our results showed that both surfaces act as promising adsorbents among the different orientations of the urea on both the Al–O and Si–O surfaces. However, Al–O, and Si–O had another preferable interaction site to the urea molecules.
abstract_unstemmed	Kaolinite is an essential mineral with numerous applications across many sectors. One of them is in the agricultural industry, in which it is a crucial component in the method of controlled-release fertilizer. This manuscript reports the use of different functionals and basis sets on the structural and electronic properties of kaolinite's surface, intending to find reliable methods among those tested. Four different functionals, B3LYP, CAM-B3LYP, M06-2X, TPSSTPSS, complemented with various basis sets, were used in this study. The results show that TPSSTPSS complement with 6-311G** provides good agreement with previous research and experimental results among different functionals and basis sets used. The quantitative analysis was done to optimize the kaolinite molecule. Selected extrema points were used to place the urea molecule for the interaction of urea-kaolinite studies. The urea's interaction with kaolinite was reported at a different interaction site in the gas phase and different orientations of the urea molecule. Urea molecule was optimized above the Al–O and Si–O surfaces with their energy difference calculated. Our results showed that both surfaces act as promising adsorbents among the different orientations of the urea on both the Al–O and Si–O surfaces. However, Al–O, and Si–O had another preferable interaction site to the urea molecules.
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title_short	Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method
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Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method

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