Robabeh Rostamoghli - Department of Science, Payame Noor University, P. O. Box: ۱۹۳۹۵-۴۶۹۷ Tehran, Iran
Mahshad Vakili - Young Researchers and Elite club, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran
Alireza Banaei - Department of Science, Payame Noor University, P. O. Box: ۱۹۳۹۵-۴۶۹۷ Tehran, Iran
Eslam Pourbasheer - Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili, P.O. Box ۱۷۹, Ardabil, Ir
Khodadad Jalalierad - Department of Science, Payame Noor University, P. O. Box: ۱۹۳۹۵-۴۶۹۷ Tehran, Iran

In this study, the various properties including the stability energies, structural and electronic aspects of the hydrazine (N۲H۴), carbon monoxide (CO) water (H۲O) and ammonia (NH۳) molecules adsorptions on the top of the boron nitride nanoparticles (BNn) were studied through the Minnesota Functionals computations, DFT/M۰۶-۲X. The calculations clarifies that the most stable adsorption configurations are those in which the oxygen, carbon, oxygen and nitrogen atoms of CO۲, CO, H۲O and NH۳ are closed to the boron atom of the nanoparticle, respectively. The absorption energies were obtained about -۰.۱۴, -۰.۱۵, -۰.۸۷ and -۱.۵۴ eV for abosorption of CO۲, CO, H۲O and NH۳ gasses. The geometry optimizations, energy calculations and NBO charge transfer were used to evaluate the sensing ability of BNn for different analytes. The computed density of states (DOS) clarifies that a strong orbital hybridization take place between CO۲, CO, H۲O and NH۳ and BNn in adsorption process. Finally, it is concluded that the BNn nanoparticle has greater response selectivity toward NH۳ compared to CO, CO۲ and H۲O

Carbon monoxide, Carbon dioxide, Water, Ammonia, BNn, M۰۶-۲X