A Simple Descriptor to Rapidly Screen CO Oxidation Activity on Rare-Earth Metal-Doped CeO2: From Experiment to First-Principles.

Ceria (CeO2) is an attractive catalyst because of its unique properties, such as facile redoxability and high stability. Thus, many researchers have examined a wide range of catalytic reactions on ceria nanoparticles (NPs). Among those contributions are the reports of the dopant-dependent catalytic activity of ceria. On the other hand, there have been few mechanistic studies of the effects of a range of dopants on the chemical reactivity of ceria NPs. In this study, we examined the catalytic activities of pure and Pr, Nd, and Sm-doped CeO2 (PDC, NDC, and SDC, respectively) NPs on carbon monoxide (CO) oxidation. Density functional theory (DFT) calculations were also performed to elucidate the reaction mechanism on rare-earth (RE)-doped CeO2(111). The experimental results showed that the catalytic activities of CO oxidation were in the order of CeO2 > PDC > NDC > SDC. This is consistent with the DFT results, where the reaction is explained by the Mars-van Krevelen mechanism. On the basis of the theoretical interpretation of the experimental results, the ionic radius of the RE dopant can be used as a simple descriptor to predict the energy barrier at the rate-determining step, thereby predicting the entire reaction activity. Using the descriptor, a wide range of RE dopants on CeO2(111) were screened for CO oxidation. These results provide useful insights to unravel the CO oxidation activity on various oxide catalysts.

Effect of Heat Treatment on Properties of Glass Nanocomposite Sealants.

The objective of this study was to investigate the effect of heat treatments on the viscosities and electrical conductivities of glass sealants to be used in solid oxide fuel cells. Glass-based sealants, both with and without an alumina nanopowder added as a nanofiller, were heat treated at temperatures ranging from 750 degrees C to 770 degrees C for periods of up to 240 h. The effects of heat treatments on the viscosities, electrical conductivities and phase transformations of the sealants were investigated. The results showed that alumina nanopowder added to the glass increased both high-temperature electrical conductivities and the viscosities of the sintered glass nanocomposite sealants. However, lengthy heat treatments decreased the electrical conductivities of the glass nanocomposite sealants. This decrease in the conductivities of the heat-treated glass nanocomposites was attributed to the crystallization of glass phase, owing to the dissolution of the alumina nanofiller in the sealing glass.