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Abstract <p>The process of cetyltrimethylammonium bromide (CTAB) regulating the growth of Ce<sub>2</sub>(CO<sub>3</sub>)<sub>3</sub> crystals was simulated by using the ab initio molecular dynamics (AIMD) and density-functional theory (DFT), and it was found that the oriented arrangement of CTA<sup>+</sup> ions on the surface of the micelles interacted with Ce<sup>3+</sup> to promote Ce<sub>2</sub>(CO<sub>3</sub>)<sub>3</sub> crystal self-assembly and nucleation, due to the high adsorption affinity of CTAB for (020) iso-facets, this interaction selectively inhibits the growth rate of (020) iso-facets, which ultimately stays in the facet morphology, thus regulating the morphology of Ce<sub>2</sub>(CO<sub>3</sub>)<sub>3</sub> crystals. By experimentation, the one-dimensional rod-like Ce<sub>2</sub>(CO<sub>3</sub>)<sub>3</sub> structure was successfully synthesized and characterized by the CTAB self-assembled template method, and it was found that the experimental phenomena were consistent with the simulation results<i>.</i></p>

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Control of Cerium Carbonate Crystal Growth by CTAB Self-Assembly Template Method Using Computational Simulation and Experimental Methods

  • 期刊论文

  • 发表日期：

    2025年4月1日

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  • Rongfeng Zhu,
  • Yanhong Hu,
  • Jinxiao Bao,
  • Longhui Meng,
  • Xiaowei Zhang,
  • Zhaogang Liu,
  • Jinxiu Wu,
  • Jianfei Li,
  • Lijing Liu

摘要

Abstract

The process of cetyltrimethylammonium bromide (CTAB) regulating the growth of Ce2(CO3)3 crystals was simulated by using the ab initio molecular dynamics (AIMD) and density-functional theory (DFT), and it was found that the oriented arrangement of CTA+ ions on the surface of the micelles interacted with Ce3+ to promote Ce2(CO3)3 crystal self-assembly and nucleation, due to the high adsorption affinity of CTAB for (020) iso-facets, this interaction selectively inhibits the growth rate of (020) iso-facets, which ultimately stays in the facet morphology, thus regulating the morphology of Ce2(CO3)3 crystals. By experimentation, the one-dimensional rod-like Ce2(CO3)3 structure was successfully synthesized and characterized by the CTAB self-assembled template method, and it was found that the experimental phenomena were consistent with the simulation results.