Al-doped Boron Nitride Nanosheets as CO2 Gas Sensor: A DFT Study

The adsorption of CO2 on both cases of the Al-doped boron nitride nanosheets, B atom replaced by Al(AlB) and N atom replaced by Al (AlN), was studied at the DFT-M062-X/6-311g (d,p) level. The results indicate thatCO2 prefers to adsorb via O head on both AlB-BNNS and AlN-BNNS systems through physisorption process.Moreover, for both AlB and AlN cases the direction of charge transfer is from CO2 to the Al-doped nanosheets and uponthe CO2 adsorption the energy gap of adsorbents decreases remarkably.

Keywords:

Al –doped BNNS , adsorption , CO2 , DFT