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Ripening-resistance of Pd on TiO2(110) from first-principles kinetics

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Abstract

Suppressing sintering of supported particles is of importance for the study and application of metal-TiO2 system. Theoretical study of Ostwald ripening of TiO2(110)-supported Pd particles would be helpful to extend the understanding of the sintering. In this paper, based on density functional theory (DFT), the surface energy of Pd and the total activation energy (the sum of formation energy and diffusion barrier) of TiO2-supported Pd were calculated. Since the total activation energy is mainly contributed from the formation energy, it is indicated that the ripening of Pd particles would be in the interface control limit. Subsequently, the calculated surface energy and total activation energy were used to simulate Ostwald ripening of TiO2(110)-supported Pd particles. As a result, in comparison with larger particles, smaller particles would worsen the performance of ripening-resistance according to its lower onset temperature and shorter half-life time. The differences on ripening-resistance among different size particles could be mitigated along with the increase of temperature. Moreover, it is verified that the monodispersity can improve ripening resistance especially for the smaller particles. However, the different performances of the ripening originating from difference of the relative standard deviation are more obvious at higher temperature than lower temperature. This temperature effect for the relative standard deviation is the inverse of that for the initial main particle size. It is indicated that the influence of dispersity of TiO2(110)-supported Pd particles on ripening may be more sensitive at higher temperature. In this contribution, we extend the first principle kinetics to elaborate the ripening of Pd on TiO2(110). It is expected that the information from first principle kinetics would be helpful to the study in experiments.

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Acknowledgements

This work was supported by Key Project of Chinese National Development Programs (No. 2018YFB0406602), the National Natural Science Foundation of China (Grant No. 61774065). We thank Prof. W.-X. Li for fruitful discussions and S. Hu for the help of the ripening kinetics.

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Authors and Affiliations

  1. Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan, 430074, China

    Qixin Wan, Shuai Wang, Jiangnan Dai & Changqing Chen

  2. Key Laboratory for Optoelectronics and Communication of Jiangxi Province, Jiangxi Science and Technology Normal University, Nanchang, 330013, China

    Qixin Wan

  3. State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 110623, China

    Hao Lin

  4. University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing, 100049, China

    Hao Lin

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  1. Qixin Wan
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  2. Hao Lin
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Corresponding author

Correspondence to Jiangnan Dai.

Additional information

Qixin Wan received the B.E. degree from Nanchang University in 2004. He is currently pursuing the Ph.D. degree at Huazhong University of Science and Technology. His current research interest is nanomaterials and photoelectric materials.

Hao Lin received the B.E. degree from Wuhan University in 2014. He is currently pursuing the Ph.D. degree at Dalian Institute of Chemical Physics, CAS. His current research interest is crystal phase effects by first principles.

Shuai Wang received the B.E. degree from Huazhong University of Science and Technology in 2013. He is currently pursuing the Ph.D. degree at Huazhong University of Science and Technology. His current research interest is photoelectric device.

Jiangnan Dai received the B.E. degree from Hunan University of Science and Technology in 2002, and the Ph.D. degree from Nanchang University in 2007. Since 2010, he has been an associate professor at Huazhong University of Science and Technology, where he worked on photoelectric device based on wide bandgap semiconductor.

Changqing Chen received the B.E. degree from Wuhan University in 1992, and the Ph.D. degree from University of Erlangen-Nürnberg in 2000. Since 2007, he has been a professor at Huazhong University of Science and Technology, where he worked on lighting emitting diode.

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Wan, Q., Lin, H., Wang, S. et al. Ripening-resistance of Pd on TiO2(110) from first-principles kinetics. Front. Optoelectron. 13, 409–417 (2020). https://doi.org/10.1007/s12200-019-0926-1

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  • DOI: https://doi.org/10.1007/s12200-019-0926-1

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