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Experimental and Computational Studies on Surface Characteristics of Silica Particles Synthesized by Hexamethyldisiloxane Combustion

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Abstract

The combustion-synthesized silica particles possess low metal impurity and present excellent surface properties. In this paper, silica particles were first prepared by hexamethyldisiloxane (HMDSO) combustion and then SEM, XPS, XRD and ICP were used to characterize the surface characteristics of silica particle. Finally, ReaxFF molecular dynamics simulations were conducted to investigate the formation mechanism of particle surface groups during HMDSO combustion. Effects of the temperature on surface group formation were also investigated. High-purity and spherical silica nanoparticles were prepared. The experimental and simulation results show that the type of surface groups at silica particle surface included the methyl group (-CH3), aminocarbonyl group (-O-C-OR), hydroxyl group (-OH), carbonyl group (-CO) and aldehyde group (-CHO). The hydroxyl and methoxyl groups were formed at oxygen sites of the silica particle by adsorption of free radicals H and CH3. The adsorptions of free radicals CH3 and CHO as well as carbon monoxide molecule at silicon sites lead to the formation of methyl group, aldehyde group and carbonyl group. The results of ReaxFF simulations also showed that the hydrophobic groups were dominant at low temperatures such as 500 K, and hydrophilic groups played more important role at high temperatures such as 1300 K.

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Data Availability

The data that support the fndings of this study are available from the corresponding author upon reasonable request.

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Acknowledgements

The authors express their gratitude to the support from Soochow Municipal laboratory for low carbon technologies and industries.

Funding

This work is supported by the National Natural Science Foundation of China (Grant No. 52006153).

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Authors and Affiliations

  1. College of Energy, Soochow University, Suzhou, 215006, People’s Republic of China

    Qimin Liu, Hao Chen & Yaosong Huang

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  1. Qimin Liu
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Contributions

Yaosong Huang: Original draft, Methodology, Investigation, Reviewing and Editing; Hao Chen: Software, Figure, Data analysis, Visualization; Qimin Liu: Reivsed the manuscript, Simulation.

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Correspondence to Yaosong Huang.

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Liu, Q., Chen, H. & Huang, Y. Experimental and Computational Studies on Surface Characteristics of Silica Particles Synthesized by Hexamethyldisiloxane Combustion. Silicon (2024). https://doi.org/10.1007/s12633-024-02952-7

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