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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Adsorption of Pd atoms and dimers on the TiO2 (110) surface: A first principles study
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Adsorption of Pd atoms and dimers on the TiO2 (110) surface: A first principles study

机译：TiO2（110）表面上Pd原子和二聚体的吸附：第一个原理研究

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摘要

The adsorption of Pd-isolated atoms and dimers on the (110) surface of rutile TiO2 has been investigated in a range of coverage using a periodic supercell approach within density functional theory using a generalized gradient approach and plane-wave basis sets. Pd atoms prefer to adsorb on the surface channels near to the 5-fold-coordinated Ti atoms but tilted toward the protruded oxygen atoms. The adsorption energies along the channel appear to be close to each other, suggesting easy mobility of Pd atoms on the surface. Adsorption at surface oxygen vacancies is stronger than that on the defect-free surface, indicating that defects would act as nucleation sites. Pd dimers on the surface are also located on the channels and exhibit a noticeable metal-metal bond. The analysis of the metal-surface chemical bond shows that the main contribution to the interaction energy is due to the Pd polarization. A detailed study of the electronic structure of the system in terms of the density of states and electron density maps is also reported.
机译：在密度泛函理论中，采用广义梯度法和平面波基组，采用周期性超级电池方法，在一定的覆盖范围内，研究了金红石型TiO2（110）表面上Pd分离的原子和二聚体的吸附。 Pd原子更喜欢吸附在5倍配位的Ti原子附近的表面通道上，但会向突出的氧原子倾斜。沿通道的吸附能似乎彼此接近，表明表面上Pd原子容易迁移。表面氧空位处的吸附比无缺陷表面上的吸附强，表明缺陷将充当成核位点。表面上的Pd二聚体也位于通道上，并表现出明显的金属-金属键。对金属-表面化学键的分析表明，对相互作用能的主要贡献是由于Pd极化。还报告了关于状态密度和电子密度图的系统电子结构的详细研究。

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