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Computational modeling reveals adsorption and charge-transfer dynamics of CO and H2O on ceria nanoclusters, highlighting mechanistic foundations for the water-gas shift reaction.
The B3LYP‐D3/def2‐TZVPP level of theoretical study is performed to examine the stability of pure Ce 2 O 4 and CeMO 4 (M = Ti and Sn) clusters. Adsorption and Co‐adsorption of CO and H 2 O are also carried out on pure and doped clusters. Additionally, global and local reactivity descriptors, as well as natural bonding orbital (NBO) analysis, are employed to gain insights into the adsorption characteristics of CO and H 2 O molecules on all the clusters. To understand how bond lengths of clusters and adsorbates change with the quality of charge transfer, we utilize stabilization energy ( E (2) ) calculations in our charge transfer analysis. This approach would be considered as a foundational step for future research into the water‐gas shift reaction (WGSR).
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Churi et al. (2026) studied this question.
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