Tianjin Key Laboratory of Applied Catalysis Science and Technology Tianjin

Tianjin, China

Tianjin Key Laboratory of Applied Catalysis Science and Technology Tianjin

Tianjin, China
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Wu D.,Tianjin Key Laboratory of Applied Catalysis Science and Technology Tianjin | Wu D.,Collaborative Innovation Center for Chemical Science and Engineering Tianjin | Chen G.-D.,Tianjin Key Laboratory of Applied Catalysis Science and Technology Tianjin | Chen G.-D.,Collaborative Innovation Center for Chemical Science and Engineering Tianjin | And 7 more authors.
Chinese Journal of Chemical Physics | Year: 2017

By the first-principles calculations, most studies indicated that the (1102)-CoO2 termination of LaCoO3 cannot be stabilized, which disagrees with the experimental observation. Besides the crystal structure, we found that the spin states of Co3+ ions could affect surface stability, which previously were not well considered. By examining the different states of Co3+ ions in hexagonal-phase LaCoO3, including low spin, intermediate spin, and high spin states, the surface grand potentials of these facets are calculated and compared. The results show that the spin states of Co3+ ions have an important influence on stability of the LaCoO3 facets. Different from the previous results, the stability diagrams demonstrate that the (1102)-CoO2 termination can stably exist under O-rich condition, which can get an agreement with the experimental ones. Furthermore, the surface oxygen vacancy formation energies (E(O)v) of stable facets are computed in different spin states. The E(O)v of these possible exposed terminations strongly depend on the spin state of Co3+ ions: in particular, the E(O)v of the HS states is lower than that of other spin states. This indicates that one can tune the properties of LaCoO3 by directly tuning the spin states of Co3+ ions. © 2017 Chinese Physical Society.

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