Authors : Abbas Hassan Abo Nasriya
Abstract: The properties of adsorption of monolayer hexagonal boron nitride were studied using Functional Density Theory (DFT). Where, the process of adsorption of gas with BN-sheet in different locations and studied the electronic characteristics such as the total energy, adsorption energy, the energy gap, density of state, HOMO AND LUMO. The results show that all adsorption of CO and NO on BN-sheet is weak physisorption indicating that BN-sheet could be a good CO or NO sensor to detect these gases at these sites, except in site F2 where the adsorption of NO on BN-sheet is a strong chemisorption. We can distinguish which of the adsorbate molecules is acting as acceptor or donor. This research show that the sensitivity of graphene based chemical gas sensors could be drastically improved by introducing appropriate dopant or defect.
Abbas Hassan Abo Nasriya , 2018. Electronic Properties Calculation of CO and NO Adsorbed on BN Nanolayer, using Density Function Theory DFT. Journal of Engineering and Applied Sciences, 13: 89-96.