Simulation of ureahydroxyapatite by using density functional theory (DFT)

Lee Sin Ang, . and Nur Adlin Sofiya Mohammad Fuad, . and Norlin Shuhaime, . and Mohd Nazari Abu Bakar, . Simulation of ureahydroxyapatite by using density functional theory (DFT). pp. 188-197. ISSN 2672-7226

Nitrogen and phosphorus are the main macronutrients needed by crops. Due to environmental factors these nutrients can be easily washed off before reaching the crops. Slow-release fertilisers have been introduced to solve these problems as it helps release nutrients slowly to the plants. Many experimental studies have been conducted on the effectiveness of urea and hydroxyapatite as a slow-release fertiliser. In a complementary manner this computational study concentrated on the details of interactions between urea and hydroxyapatite in relative stability as well as the structural and electronic properties by using density functional theory (DFT) at the level of B3LYP/6-31G(d p). The calculations were performed using the Gaussion 09 and Multiwfn programmes. The hydroxyapatite cluster was modelled to interact with one urea molecule which was placed at strategic positions on the clusters surface. All structures in this investigation are found to form bonding between the N atom in urea and Ca atom in hydroxyapatite. In addition the interaction energies between urea and hydroxyapatite range from 0.09719 eV to 1.2245 eV. Meanwhile for the newly-formed bond between N and Ca the bond lengths range between 2.64 “ 2.85 . Our results confirmed the experimental findings that urea molecules can react favorably with the surfaces of hydroxyapatite.

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Abstract

Nitrogen and phosphorus are the main macronutrients needed by crops. Due to environmental factors these nutrients can be easily washed off before reaching the crops. Slow-release fertilisers have been introduced to solve these problems as it helps release nutrients slowly to the plants. Many experimental studies have been conducted on the effectiveness of urea and hydroxyapatite as a slow-release fertiliser. In a complementary manner this computational study concentrated on the details of interactions between urea and hydroxyapatite in relative stability as well as the structural and electronic properties by using density functional theory (DFT) at the level of B3LYP/6-31G(d p). The calculations were performed using the Gaussion 09 and Multiwfn programmes. The hydroxyapatite cluster was modelled to interact with one urea molecule which was placed at strategic positions on the clusters surface. All structures in this investigation are found to form bonding between the N atom in urea and Ca atom in hydroxyapatite. In addition the interaction energies between urea and hydroxyapatite range from 0.09719 eV to 1.2245 eV. Meanwhile for the newly-formed bond between N and Ca the bond lengths range between 2.64 “ 2.85 . Our results confirmed the experimental findings that urea molecules can react favorably with the surfaces of hydroxyapatite.

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Item Type:	Article
AGROVOC Term:	Urea
AGROVOC Term:	Crops
AGROVOC Term:	Slow release fertilizers
AGROVOC Term:	Simulation
AGROVOC Term:	Calcium
AGROVOC Term:	Nitrogen phosphorus fertilizers
AGROVOC Term:	Macronutrients
AGROVOC Term:	Stability
Depositing User:	Mr. AFANDI ABDUL MALEK
Last Modified:	24 Apr 2025 00:55
URI:	http://webagris.upm.edu.my/id/eprint/10726

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