AlPNT as a new sensor : Sensitivity of Aluminum Phosphide Nanotube towards some air pollutant gas molecules

ISBN-13: 9786202004107 / Angielski / Miękka / 2017 / 72 str.

Maryam Zaboli; Heidar Raissi

Opis

In the recent years due to the municipal, industrial and even biological activities various toxic gases released into the atmosphere. Existence toxic gases in environments both causes air pollution and affects human health via direct or indirect pathways.Thus, the production a sensor or a devise which able to detect or adsorb pollutant gases and remove them from air is very important. In this book we considered the adsorption sensitivity of aluminum phosphide nanotube towards some important air pollutant gas molecules. A wide range of analysis is reported in this study. It will definitely be useful to the scientific community. Some cases have been investigated in the book is as follows: 1.The adsorption behavior of various air pollutant gas molecules on the surface of AlPNT are investigated using DFT calculations. 2.The molecular dynamics (MD) simulation of two complexes by the minimum and maximum negative interaction energy have been studied. 3.The effect of external electric fields on the properties of the geometrical structure, electric dipole moment, molecular orbital energies, adsorption energies and band gap have been considered.

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O autorze

Maryam Zaboli, Ph.D. student at University of Birjand, Birjand, Iran. Her supervisor is Dr. Heidar Raissi. Her main research interests are Gas Sensors, Nano Theoretical Calculations, Quantum Chemistry, Computational Chemistry, Density Functional Theory, Hydrogen Bonding, Molecular Dynamics Simulation.