Abstract
Abstract N2O have very noxious effects on environment as greenhouse gas in stratosphere and ozone depleting catalyst in lithosphere and CO is a fatal gas. In this study we used spin polarized density functional theory calculations to investigate the possible action of the Si-coordinated nitrogen doped (Si@C54N4) fullerene as potent catalyst for N2O reduction and CO oxidation. Our computed results suggest that Si atom is strongly trapped in the N4-cavity of the C54N4 with larger negative adsorption energy of -8.06 eV. The N2O molecule dissociates into O* and N2, where O* remains adsorb over the Si@C54N4 surface. The carbon monoxide on the surface of the catalyst reacts with oxygen forming CO2 and the energy barrier for the elimination of the adsorbed O* by CO molecule is 0.47 eV. The catalytic reduction of N2O and oxidation of CO take place in the presence of O2 molecule. This process can be used effectively for the mitigation of N2O and CO pollution.
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.
