DFT Investigation of AlP-Doped BN Nanotube for CO Gas Capturing


  • Hesamaldin Zahedi Department of Applied Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
  • Mohammad Yousefi Department of Chemistry, Yadegar-e Imam Khomeini (RAH) Shahr-e Rey Branch, Islamic Azad University, Tehran, Iran
  • Mahmoud Mirzaei Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran https://orcid.org/0000-0001-9346-4901




Boron nitride, Aluminum, Phosphorous, Carbon monoxide, Gas capturing, DFT


Density functional theory (DFT) calculations were performed to investigate monoxide carbon (CO) gas capturing at the surface of aluminum phosphorous (AlP) doped boron nitride (BN) nanotube to create CO@AlPBN model. All singular models of this work were optimized first to obtain minimized energy structures. Subsequently, the CO capturing was explored in an additional optimization process at the surface of AlPBN model. Geometrical and electronic properties were evaluated for the optimized models to achieve the purpose of this work. The results indicated that the AlPBN model could work better than BN model for contributing to interactions with CO gas. The obtained results of capturing process approved this achievement. For detection of the gas captured model, UV spectrum could help by shifting the peak of CO@AlPBN model to longer wavelengths than raw AlPBN model. And finally, the AlPBN model could be considered for further investigations for the CO gas capturing purposes.


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How to Cite

Zahedi, H., Yousefi, M., & Mirzaei, M. (2020). DFT Investigation of AlP-Doped BN Nanotube for CO Gas Capturing. Lab-in-Silico, 1(2), 38–43. https://doi.org/10.22034/labinsilico20012038



Original Research Article