Abstract
ABSTRACTThrough first-principles calculations, we investigate the adsorption of alkaline-earth(AE) metal (Mg/Ca) on carbon doped hexagonal boron nitride (h-BN) sheet, as well as its potential application as a sensor for gas molecules H2, H2O, CO, CO2, O2, and NO. With carbon substitution of nitrogen, Mg and Ca were energetically favorable to doped on the BN sheet with binding energies of 1.464 and 2.047 eV, respectively, due to the strong binding between AE atoms and substrate. With the Mg/Ca dopant, the binding interaction between gas molecules and the moderated BN sheet becomes stronger. For all the studied gases, the overall process of adsorption was found to be exothermic, moreover, NO, H2O, and O2 are chemisorbed while CO, H2, and CO2 are physisorbed. After adsorption, the electronic structures of systems are also affected judging from the electronic density of the state calculation.
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