A DFT Study on the Ir-decorated AlP nanosheets as chemical sensor for recognition of sulfonamide drug1
Cao Y. Aslanzadeh S. Ebadi A.G. Xu N.-Y. Issakhov A. Derakhshandeh M.
2022Taylor and Francis Ltd.
Journal of Sulfur Chemistry
2022#43Issue 2193 - 205 pp.
We employed density functional B3LYP to inspect the impact of Ir-decoration on an AlP nanosheet (AlPNS) sensing performance in the detection of a sulfonamide (SA) drug. The interaction of the pristine AlPNS with the SA is weak, and the sensing response is about 21.6. Decorating an Ir atom into the AlPNS surface changes the adsorption energy (Ead) of SA from −5.6 to −23.0 kcal/mol. The sensing response meaningfully increases to 396.2 by Ir-decoration. A short recovery time of 5.8 s is found for the SA desorption from the Ir-decorated AlPNS surface at 298 K. The water solvent changes the Ead of SA to −18.1 kcal/mol. Finally, we found that Ir-decorated AlPNS may be a promising and highly sensitive SA sensor.
AlP nanosheet , Density functional theory , electronic properties , sensor , sulfonamide
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School of Mechatronic Engineering, Xi’an Technological University, Xi’an, China
Department of Chemical Industry, Technical and Vocational University (TVU), Tehran, Iran
Department of Agriculture, Jouybar Branch, Islamic Azad University, Jouybar, Iran
School of Chemistry and Materials Engineering, Huizhou University, Huizhou, China
Department of Mathematical and Computer Modelling, Al-Farabi Kazakh National University, Almaty, Kazakhstan
Department of Mathematics and Cybernetics, Kazakh British Technical University, Almaty, Kazakhstan
Department of Chemistry, Faculty of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
School of Mechatronic Engineering
Department of Chemical Industry
Department of Agriculture
School of Chemistry and Materials Engineering
Department of Mathematical and Computer Modelling
Department of Mathematics and Cybernetics
Department of Chemistry
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