Abstract
Four icosahedral CuZr nanoparticles (NPs), i.e., Cu54Zr, Cu43Zr12, Cu25Zr30 and Cu13Zr42 are taken as the catalysts in this study, to investigate the influence of Zr atom composition on the reaction of CO2 hydrogenation to CH3OH. Both reaction paths of ‘RWGS' and ‘Formate' on them are simulated by density functional theory (DFT), and the adsorption energies Eads for all the adsorbates, activation barrier Ea at elementary reaction step and the reaction energy ΔE are calculated. It is found that all the reaction processes and adsorption are performed around Zr atom. Moreover, the composition of Zr atom in these CuZr NPs not only alters the Eads values of the concerned adsorbates in this reaction, but also influences the choice of the reaction path on these CuZr NPs. The calculated Ea values demonstrate that ‘RWGS' path is selected for CO2 conversion to CH3OH on Cu54Zr and Cu43Zr12 NPs, while ‘Formate' path is taken on Cu25Zr30 and Cu13Zr42 NPs. Interestingly, the rate determining step (RDS) is the hydrogenation of H2CO to CH3OH for all the CuZr NPs, and their corresponding Ea follows a sequence of Cu43Zr12 > Cu54Zr > Cu13Zr42 > Cu25Zr30. The obtained results suggest that Cu25Zr30 is a highly active and promising catalyst for CO2 conversion to CH3OH.
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.
