Al-doped Boron Nitride Nanosheets as CO2 Gas Sensor: A DFT Study
کد مقاله : 1265-PHYSCHEM20
نویسندگان:
ریحان امیدی راد *، ریحان امیدی راد
دانشجو دانشگاه کردستان
چکیده مقاله:
Abstract :In the present work, the adsorption of CO2 molecule onto Al-doped boron nitride nanosheets (Al-BNNS) was examined using the DFT-M062-X/6-311Gdp level. Al-BNNS were studied in two different forms. In one form, the Al atom was replaced by the B atom (AlB-BNNS), and in another form the Al atom was replaced by the N atom (AlN-BNNS). It was observed that the CO2 molecule via O atom prefers to adsorb on Al-BNNS with physical type adsorption energy. The molecular orbitals (HOMO and LUMO), and density of states (DOS) plot indicated that in two cases, charge is transferred from the CO2 molecule to the Al-doped nanosheets.
کلیدواژه ها:
Al –doped BNNS; adsorption; CO2; DFT
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