Ripening-resistance of Pd on TiO<sub>2</sub>(110) from first-principles kinetics

doi:10.1007/s12200-019-0926-1

Front. Optoelectron.

2020, Vol. 13

Issue (4) : 409-417 https://doi.org/10.1007/s12200-019-0926-1

RESEARCH ARTICLE

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

Qixin WAN^1,², Hao LIN^3,⁴, Shuai WANG¹, Jiangnan DAI¹(

), Changqing CHEN¹

¹. Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, China
². Key Laboratory for Optoelectronics and Communication of Jiangxi Province, Jiangxi Science and Technology Normal University, Nanchang 330013, China
³. State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 110623, China
⁴. University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100049, China

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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.

Keywords first-principles Ostwald ripening Pd TiO₂(110)

Corresponding Author(s): Jiangnan DAI

Just Accepted Date: 24 June 2019 Online First Date: 23 September 2019 Issue Date: 31 December 2020

Cite this article:

Qixin WAN,Hao LIN,Shuai WANG, et al. Ripening-resistance of Pd on TiO₂(110) from first-principles kinetics[J]. Front. Optoelectron., 2020, 13(4): 409-417.

URL:

https://academic.hep.com.cn/foe/EN/10.1007/s12200-019-0926-1
https://academic.hep.com.cn/foe/EN/Y2020/V13/I4/409

Fig.1 Equilibrium morphology of faced-centered cubic Pd

Tab.1 Calculated surface energies (γ, in meV/Å²), surface area proportion (ƒ) of the facets exposed on faced-centered cubic (FCC) Pd from Wulff constructions

Fig.2 Side view (top) and top view (bottom) for (a) the most stable atom position and (b) corresponding transition state position of Pd on TiO₂(110). Gray and blue balls represent titanium and palladium atoms. Magenta and red balls represent the upmost bridging oxygens and other oxygens respectively

Fig.3 (a) PSD corresponding to different temperatures; (b) evolution of the normalized volume V, dispersion D and particle number N, and average diameter〈d〉in right y-axis versus ramping temperature for Pd on TiO₂(110). Star represents onset temperature T_on. The supported particle ensemble responds to a linear temperature ramp process starting from 200 K at a rate of 1 K/s. The contact angle (a) was set as 90^o. The surface energy of Pd is 88.1 meV/Å².〈d₀〉= 3 nm, rsd = 10%

Fig.4 (a) PSD corresponding to different time; (b) evolution of the normalized volume V, dispersion D and particle number N, and average diameter 〈d〉 in right y-axis versus ripening time for Pd on TiO₂(110). Star represents half-life time t_1/2. The contact angle (a) was set as 90^o. The surface energy of Pd is 88.1 meV/Å². 〈d₀〉= 3 nm, rsd = 10%, T=600 K

Fig.5 (a) Onset temperature T_on and (b) half-life time t_1/2 versus different initial average particle diameter 〈d₀〉 under the same relative standard deviation rsd = 10%. The contact angle (a) was set as 90^o. The surface energy of Pd is 88.1 meV/Å²

Fig.6 (a) Onset temperature T_on and (b) half-life time t_1/2 versus relative standard deviation rsd under the same initial 〈d₀〉 = 3 nm. The contact angle (a) was set as 90^o. The surface energy of Pd is 88.1 meV/Å²

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