DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B36N36 Nanocage and Its Fe Doped Derivatives as New Adsorbents

doi:10.3866/PKU.WHXB201603021

物理化学学报 >> 2016, Vol. 32 >> Issue (5): 1191-1198.doi: 10.3866/PKU.WHXB201603021

DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents

FARMANZADEH Davood*(),REZAINEJAD Hamid

Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, 47416-95447, I. R. Iran

收稿日期:2015-12-21 发布日期:2016-05-07
通讯作者: FARMANZADEH Davood E-mail:d.farmanzad@umz.ac.ir
基金资助:
the University of Mazandaran(Islamic Republic of Iran)

DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents

Davood FARMANZADEH*(),Hamid REZAINEJAD

Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, 47416-95447, I. R. Iran

Received:2015-12-21 Published:2016-05-07
Contact: Davood FARMANZADEH E-mail:d.farmanzad@umz.ac.ir
Supported by:
the University of Mazandaran(Islamic Republic of Iran)

摘要/Abstract

摘要：

In this work, we used density functional theory with the Tkatchenko and Scheffler method to investigate the adsorption of diazinon, hinosan, chlorpyrifos, and parathion organophosphorus pesticides on the surface of B₃₆N₃₆ nanocage and its Fe doped derivatives. The assessments revealed that van der Waals interaction is a key factor in organophosphate adsorption on the surface of these nanocages as well as overlapping. The results of Fukui indices and atomic partial charges calculations indicated that these pesticides and nanocages act as nucleophile and electrophile, respectively, and the adsorption sites of all four organophosphates on these nanocages are thiophosphate groups, as well as the aromatic ring in diazinon, and the nitro group in parathion. In addition, the calculated adsorption energies yielded the best result for diazinon, and the best Fe doped B₃₆N₃₆ derivative for adsorbing organophosphates in aqueous solution is the one in which Fe atom is located in the boron position of the square ring of B₃₆N₃₆.

关键词: Organophosphate, Density functional theory, van der Waals interaction, B₃₆N₃₆, Adsorption

Abstract:

Key words: Organophosphate, Density functional theory, van der Waals interaction, B₃₆N₃₆, Adsorption

FARMANZADEH Davood,REZAINEJAD Hamid. DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents[J]. 物理化学学报, 2016, 32(5), 1191-1198. doi: 10.3866/PKU.WHXB201603021

Davood FARMANZADEH,Hamid REZAINEJAD. DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents[J]. Acta Phys. -Chim. Sin. 2016, 32(5), 1191-1198. doi: 10.3866/PKU.WHXB201603021

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB201603021

https://www.whxb.pku.edu.cn/CN/Y2016/V32/I5/1191

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DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents

DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents

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