A Computational study of pristine and Al-doped boron nitride nanosheet as CNCl sensor
کد مقاله : 1091-PHYSCHEM20
1رقیه مولادوست *، 2سید مرتضی موسوی خوشدل، 2اسماعیل وصالی
1دانشجوی دکترا
2عضو هیات علمی
چکیده مقاله:
Abstract: In order to explore a novel sensor to detect the cyanogen chloride (CNCl) molecule, we study the adsorption and electronic properties of the interaction CNCl with the pristine and Al-doped boron nitride nanosheet using density function theory. The most stable adsorption geometries, adsorption energies, charge transfers, and density of states of these systems are thoroughly discussed. Comparing the results of the pristine BN nanosheet with CNCl, we found that Al-doped BN nanosheet is more sensitive to the CNCl molecule, which is indicated by the calculated optimized geometry and electronic properties of these systems. Al-doped BN nanosheet is expected to be a potential candidate for detecting of toxic CNCl molecule.
کلیدواژه ها:
Keywords: Gas Sensor; Cyanogen Chloride; BN nanosheet; DFT
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