Abstract
Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation may be a stepping stone for future investigation of water gas shift reaction (WGSR). Global/local reactivity descriptors and natural bonding orbital (NBO) analysis are also reported for all the clusters for understanding the nature of adsorption of CO and H2O molecules. From theoretical analysis, we have explored all the possible outcomes for CO/H2O adsorption and co-adsorption on (CeO2)n0,±1 (n=1-3) clusters.
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