XH3 (X=P or N) Adsorption on Pristine, Pt-Doped and Vacancy-Defective (8,8) Boron Nitride Nanotubes: DFT Calculations
-
Mahdi Rakhshi
and
Hossein Rasa
Abstract
The adsorption energies (Ead), interaction distances, changes of geometric and electronic structures of XH3 (X=P or N) gas molecule adsorption on pristine, platinum (Pt) doped and vacancy-defected single-walled (8,8) boron nitride nanotubes (BNNTs) have been calculated using the density functional theory (DFT). The effect of the Pt doping on B and N sites (PtB,N-doped) and the B and N vacancy defects (VB,N-defected BNNT) on the sensing behavior of pristine (8,8) BNNTs toward PH3 and NH3 gases have been examined. According to the obtained results, PH3 and NH3 molecules were more likely to be absorbed on the PtB,N-doped and VN-defected BNNT with relatively higher Ead compared with the pristine and VB-defected BNNTs. Therefore the order of the obtained Ead were PtB-doped BNNT/NH3>PtB-doped BNNT/PH3>PtN-doped BNNT/NH3>PtN-doped BNNT/PH3 for the PtB,N-doped BNNTs, and VN-defected BNNT/NH3>VN-defected BNNT/PH3>VB-defected BNNT/NH3>VB-defected BNNT/PH3 for the VB,N-defected BNNTs systems. The partial density of states (PDOS) of the adsorption systems indicated the strong interaction between the adsorbed PH3 and NH3 molecules and the substrates, i.e. PtB,N-doped BNNT and VN-defected BNNT. Therefore, it can concluded that the PtB,N-doped and VN-defected BNNTs have potential applicability in the gas-sensing detection of PH3 and NH3 with good sensitivity.
Acknowledgements
Authors are grateful to University of Kashan, Kashan, Iran, for partial financial support of this work.
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Articles in the same Issue
- Frontmatter
- Review Article
- Lignin and Lignin Based Materials for the Removal of Heavy Metals from Waste Water-An Overview
- Optimal co-catalytic effect of NiFe2O4/ZnO nanocomposites toward enhanced photodegradation for dye MB
- Decolorization of Basic Turquise Blue X-GB and Basic Blue X-GRRL by the Fenton’s Process and its Kinetics
- Preparation and Chemical Modification of Rice Husk Char for the Removal of a Toxic Dye (Orange G) from Aqueous Medium
- Investigating the Effect of Silica Aerogel Nanoparticles on the Kinetics of AGET ATRP of Methyl Methacrylate
- Furosemide–Cetyltrimethylammonium Bromide Interactions in Aqueous Dimethylsulfoxide Solutions: Physico–Chemical Studies
- XH3 (X=P or N) Adsorption on Pristine, Pt-Doped and Vacancy-Defective (8,8) Boron Nitride Nanotubes: DFT Calculations
- Impact of N-(2-aminoethyl) Glycine Unit on Watson-Crick Base Pairs
