Carbon dioxide adsorption on lanthanum zirconate nanostructured coating surface: a DFT study
作者： Xingye Guo , Linmin Wu , Yeon-Gil Jung , Li Li , James Knapp
DOI: 10.1007/S10450-015-9733-1
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摘要: Pyrochlore lanthanum zirconate (La2Zr2O7) is a very promising candidate material for thermal barrier coating applications. However it may deteriorate by oxidizing gas such as CO2 during operating conditions. This paper investigates adsorption on La2Zr2O7 nanostructured surfaces using the density functional theory calculations. energies (001), (011) and (111) planes in La–Zr bridge positions have been calculated. The most favorable occurs plane, which confirmed electron charge transfer difference analyses. surface Results show that plane thermodynamically stable due to its lowest energy.
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