TY - JOUR ID - 85214 TI - Applying the B12N12 nanoparticle as the CO, CO2, H2O and NH3 sensor JO - Chemical Review and Letters JA - CRL LA - en SN - 2676-7279 AU - Rostamoghli, Robabeh AU - Vakili, Mahshad AU - Banaei, Alireza AU - Pourbasheer, Eslam AU - Jalalierad, Khodadad AD - Department of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, Iran AD - Young Researchers and Elite club, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran AD - Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili, P.O. Box 179, Ardabil, Ir Y1 - 2018 PY - 2018 VL - 1 IS - 1 SP - 31 EP - 36 KW - Carbon monoxide KW - Carbon dioxide KW - Water KW - Ammonia KW - BNn KW - M06-2X DO - 10.22034/crl.2018.85214 N2 - In this study, the various properties including the stability energies, structural and electronic aspects of the hydrazine (N2H4), carbon monoxide (CO) water (H2O) and ammonia (NH3) molecules adsorptions on the top of the boron nitride nanoparticles (BNn) were studied through the Minnesota Functionals computations, DFT/M06-2X. The calculations clarifies that the most stable adsorption configurations are those in which the oxygen, carbon, oxygen and nitrogen atoms of CO2, CO, H2O and NH3 are closed to the boron atom of the nanoparticle, respectively. The absorption energies were obtained about -0.14, -0.15, -0.87 and -1.54 eV for abosorption of CO2, CO, H2O and NH3 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 CO2, CO, H2O and NH3 and BNn in adsorption process. Finally, it is concluded that the BNn nanoparticle has greater response selectivity toward NH3 compared to CO, CO2 and H2O UR - https://www.chemrevlett.com/article_85214.html L1 - https://www.chemrevlett.com/article_85214_682365c28c634e467b14b50ccd2a6fd2.pdf ER -