Abstract
AbstractDensity functional theory based calculations were carried out to study electronic properties of transition metal elements doped into silicon carbide monolayers. The slab model SiC after doping with several 3d and 4d transition metals were analyzed to investigate the structural, electronic properties, and catalytic activity of the materials. The electronic properties of the materials after doping and adsorption were analyzed in detail in terms of density of states and band diagrams to get insights into the mechanism involved. The energy profiling was carried out by placing the mono‐iodide at different possible sites on the slabs to find the favorable adsorption sites. The thorough study suggested that Zr, Nb, Mo, Cr doped SiC slabs exhibited improved catalytic activity in comparison to Pt doped SiC based CE.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
