Citation: 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]. Acta Physico-Chimica Sinica, ;2016, 32(5): 1191-1198. doi: 10.3866/PKU.WHXB201603021 shu

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

1.
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, 47416-95447, I. R. Iran

Corresponding author: FARMANZADEH Davood,
Received Date: 21 December 2015
Available Online: 29 February 2016
Fund Project: TheprojectwassupportedbytheUniversityofMazandaran(IslamicRepublicofIran). (IslamicRepublicofIran)

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.
- Organophosphate,
- Density functional theory,
- van der Waals interaction,
- B₃₆N₃₆,
- Adsorption
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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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通讯作者: 陈斌, bchen63@163.com

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