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- W2111933043 abstract "Based on the density functional theory (DFT), we evaluate the effect of sulfur impurity on the stability of cubic zirconia (c-ZrO2) and its interfaces with metals (Ni, Cu). It is observed that, at low concentration, sulfur atoms have the tendency to locate at the zirconia surface, while at high concentration (∼23.0 wt%), homogeneous ZrOS structure can be obtained. We further predict that sulfur impurity in c-ZrO2 induces a reduction of the wettability between metals (Cu, Ni) and c-ZrO2. Thus, for Cu(011)/ZrO2(011) and Ni(011)/ZrO2(011) interfaces, the predicted reductions of the work of separations are up to 53%. This may have significant effect on the degradation of solid oxide fuel cell (SOFC) performance, when sulfur-containing fuels are used. The computational schemes developed in this study are useful for the search for more sulfur-tolerant metal/ceramic anode systems." @default.
- W2111933043 created "2016-06-24" @default.
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- W2111933043 date "2011-01-01" @default.
- W2111933043 modified "2023-09-27" @default.
- W2111933043 title "Effect of sulfur impurity on the stability of cubic zirconia and its interfaces with metals" @default.
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- W2111933043 doi "https://doi.org/10.1039/c1jm10908a" @default.
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