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| - Adsorption of Pd Atoms and Dimers on the TiO2 (110) Surface: A First Principles Study
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| - The adsorption of Pd-isolated atoms and dimers on the (110) surface of rutile TiO2 has been investigated ina range of coverage using a periodic supercell approach within density functional theory using a generalizedgradient approach and plane-wave basis sets. Pd atoms prefer to adsorb on the surface channels near to the5-fold-coordinated Ti atoms but tilted toward the protruded oxygen atoms. The adsorption energies along thechannel appear to be close to each other, suggesting easy mobility of Pd atoms on the surface. Adsorption atsurface oxygen vacancies is stronger than that on the defect-free surface, indicating that defects would act asnucleation sites. Pd dimers on the surface are also located on the channels and exhibit a noticeablemetal−metal bond. The analysis of the metal−surface chemical bond shows that the main contribution to theinteraction energy is due to the Pd polarization. A detailed study of the electronic structure of the system interms of the density of states and electron density maps is also reported.
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