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• W4221006593 endingPage "125994" @default.
• W4221006593 startingPage "125994" @default.
• W4221006593 abstract "Four icosahedral CuZr nanoparticles (NPs), i.e., Cu 54 Zr, Cu 43 Zr 12 , Cu 25 Zr 30 and Cu 13 Zr 42 are taken as the catalysts in this study, to investigate the influence of Zr atom composition on the reaction of CO 2 hydrogenation to CH 3 OH. Both reaction paths of ‘RWGS' and ‘Formate' on them are simulated by density functional theory (DFT), and the adsorption energies E ads for all the adsorbates, activation barrier E a at elementary reaction step and the reaction energy Δ E 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 E ads 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 H 2 CO to CH 3 OH for all the CuZr NPs, and their corresponding E a follows a sequence of Cu 43 Zr 12 > Cu 54 Zr > Cu 13 Zr 42 > Cu 25 Zr 30 . The obtained results suggest that Cu 25 Zr 30 is a highly active and promising catalyst for CO 2 conversion to CH 3 OH. • The addition of Zr atom well improves the adsorption ability of the CuZr NPs. • Zr atom composition plays an important role in determining the reaction path in the process of CO 2 hydrogenation to H 2 CO. • Cu 25 Zr 30 shows it's superior catalytic activation for CO 2 conversion to CH 3 OH, and good selectivity for the reaction path." @default.
• W4221006593 created "2022-04-03" @default.
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• W4221006593 date "2022-05-01" @default.
• W4221006593 modified "2023-09-27" @default.
• W4221006593 title "Composition effect in CuZr nanoparticles for CO2 conversion to CH3OH" @default.
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• W4221006593 doi "https://doi.org/10.1016/j.matchemphys.2022.125994" @default.
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