Adsorption of Phosphine on a BN Nanosurface

Document Type : Research Article


1 Department of Chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran

2 Department of Chemistry, College of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

3 Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran

4 Department of Chemistry, College of Chemical Engineering, Mahshahr Branch,Islamic Azad University, Mahshahr, Iran

5 Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran

6 Department of Chemistry, Omidiyeh Branch, Islamic Azad university, Omidiyeh , Iran


Electrical sensitivity of a Boron Nitride Nano Sheet (BNNS) to phosphine (PH3) molecule is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. The adsorption energy (Ead) of phosphine on the surface of the pristine Nanosheet is about -678.96×1019eV. Pristine BNNS is a suitable adsorbent for phosphine and can be used in separation processes or adsorption of phosphine toxic gas from environmental systems. Consequently, BNNS is doped by Al atom and results show that the adsorption energy range is about - 28882.18×1019  to -52097.61×1019eV which means an increase in adsorption energy. Moreover, the HOMO/LUMO energy gap (Eg) reduces significantly. This reduction shows that the doped BNNS in the presence of phosphine is a suitable semiconductor and generates an electrical signal. Therefore, it can be used potentially as phosphine toxic gas detection sensors in environmental systems.


Main Subjects

[1] Gholamkhasi P., Molaei N., Noei M., Rashidiani M., Phosphine Detection by AlN Nanotube: DFT studies, India Journal of Fundamental and Applied Life Sciences (JLS), 4(2):203-210 (2014).
[2] Yousefi N., Pazouki M., Alikhani Hesari F., Alizadeh M., Statistical Evaluation of the Pertinent Parameters in Biosynthesis of Ag/MWf-CNT Composites Using Plackett-Burman Design and Response Surface Methodology, Iran. J. Chem. Chem. Eng. (IJCCE), 35(2):51-62 (2016).
[3] Zhi C.Y., Bando Y., Terao T., Tang C., Golberg D., Dielectric and Thermal Properties of Epoxy/Boron Nitride Nanotube Composites,Pure Appl. Chem., 82(11):2175-2183 (2010).
[4] Kostoglou N., Polychronopoulou K., Rebholz C., Thermal and Chemical Stability of Hexagonal Boron Nitride (h-BN) Nanoplatelets, Vacuum, 112:42-45 (2015).
[5] Lin X., Chen D., Zhong B., Yang J., Purification of Yard-Glass Shaped Boron Nitride Nanotubes, Iran. J. Chem. Chem. Eng.(IJCCE), 33(1):29-36 ( 2014).
[6] Noei M., Ghaemizadeh M., Adsorption of Ethanol by Using BN Nanotube: A DFT Study, Int. J. New Chemistry.(IJNC), 1(1): 22-29 (2014).
[7] Beheshtian J., Peyghan A.A., Bagheri Z., Functionalization of BN Nanosheet with N2H4 May be Feasible in the Presence of Stone–Wales Defect, Struct Chem, 24(5): 1565-1570 (2013).
[8] Beheshtian J., Soleymanabadi H., Peyghan A.A., Bagheri Z., A DFT Study on the Functionalization of a BN Nanosheet with PCX, (PC = Phenyl carbamate, X = OCH3, CH3, NH2, NO2 and CN), Appl. Surf. Sci., 268: 436-441 (2013).
[9] Soltani A., Peyghan A.A., Bagheri Z., H2O2 Adsorption on the BN and SiC Nanotubes: A DFT Study, Physica E: Low-dimensional Systems and Nanostructures, 48: 176-180 (2013).
[11] Moghimi M., Baei M.T., Nanostructures’ Study of Chemisorptions of O2 Molecule on Al (100) Surface, Journal of Saudi Chemical Society, 18(5):469-473 (2014).
[12] Peyghan A.A., Yourdkhani S., Noei M., Working Mechanism of a BC3 Nanotube Carbon Monoxide Gas Sensor, Commun. Theor. Phys.(CTP), 60(1):113-118 (2013). 
[13] Beheshtian J., Noei M., Soleymanabadi H., Peyghan A.A., Aamonia Monitoring by Carbon Nitride Nanotubes: A Density Functional Study, Thin Solid Films, 534(null):650-654 (2013).
[14] Noei M., Salari A.A., Ahmadaghaei N., Bagheri Z., Peyghan A.A., DFT Study of the Dissociative Adsorption of HF on an AlN Nanotube, C. R. Chimie, 16(11):985-989 (2013).
[15] Ahmadi R., Salmaniha M., Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug: A DFT Study, Int. J. New Chemistry. (IJNC), 1(4):152-160 (2015).
[16] Noei M., Arjmand M., Removal of Cyanogen Toxic Gas from Environmental Systems by Using BN Nanosheet, Indian Journal of Fundamental and Applied Life Sciences(JLS), 5(S1): 5074-5080 (2015).
[17] Peyghan A.A., Noei M., Yourdkhani S., Al-Doped Graphene-Like BN Nanosheet as a Sensor for Para-Nitrophenol: DFT Study, Superlattices and Microstructures, 59:115-122 (2013).
[18] Peyghan A.A., Noei M., Density Functional Study of the Adsorption of Methanol and Its Derivatives on Boron Nitride Nanotubes, Adsorption Science and Technology, 31(9): 767-776 (2013).
[20] Najafpour J., Salari A.A., Zonouzi F., Porgham Daryasari M., The Conformational Effect of 6-Mono-Substituted and 6,7-Di-Substituted Derivatives of 5,6,7,8-Tetrahydrodibenzo[a,c] Cyclo-octene on 13C Chemical Shift, Iran. J. Chem. Chem. Eng.(IJCCE), 34(4):1-11 (2015).
[21] Noei M., Ahmadaghaei N., Salari A.A., Ethyl Benzene Detection by BN Nanotube: DFT Studies, Journal of Saudi Chemical Society, 21:S12-S16 (2017).  
[22] Najafpour J., Zohari N., The Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes, Iran. J. Chem. Chem. Eng. (IJCCE), 30(3):113-120 (2011).
[23] Soltani A., Ahmadian N., Kanani Y., Dehnokhalaji A.,  Mighani H., Ab Initio Investigation of the SCN− Chemisorption of Single-Walled Boron Nitride Nanotubes, Appl. Surf. Sci., 258(24): 9536–9543 (2012).
[24] Beheshtian J., Peyghan A.A., Bagheri Z., Functionalization of [60] Fullerene with Butadienes: A DFT Study, Appl. Surf. Sci., 258(22): 8980-8984 (2012).
[25] Eid Kh.M., Taha H.O., Kamel M.A., Ashour A.E., Abdel Halim W.S., DFT Calculations of the CO Adsorption on Mn, Fe, Co, and Au Deposited at MgO (1 0 0) and CdO (1 0 0), Appl. Surf. Sci., 258(24): 9876-9890 (2012).
[26] Eid Kh.M., Ammar H.Y., Adsorption of SO2 on Li Atoms Deposited on MgO (1 0 0) Surface: DFT Calculations, Appl. Surf. Sci., 257(14): 6049-6058 (2011).
[27] Salari A.A., Ebrahimikia M., Ahmadaghaei N., Dehdari B., Noei M., Pyrrole Detection by BeO Nanotube: DFT Studies, Int. J. New Chemistry. (IJNC), 1(3):134-144 (2014).
[28] Eid Kh.M., Ammar H.Y., A Density Functional Study of NO2 Adsorption on Perfect and Defective MgO (1 0 0) and Li/MgO (1 0 0) Surfaces, Appl.  Surf. Sci., 258(19):7689-7698 (2012).