Abstract
The structure model of Al-doped ZnO (001) and (100) surface adsorbing NO2 is constructed. Based on the first-principles method of density functional theory, the energy band, adsorption energy and density of state are calculated using the Castep software package. The Al doping significantly increases the energy and adsorption energy of ZnO(001) and ZnO(100) crystal plane systems, and promotes the transfer of charge from NO2 to ZnO(001) and ZnO(100) surface, which promotes the Fermi energy level to move to the high energy potential, resulting in the decrease of the band gap width, thereby enhancing the adsorption capacity of NO2 gas molecules.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.