Control of Cerium Carbonate Crystal Growth by CTAB Self-Assembly Template Method Using Computational Simulation and Experimental Methods
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.
Authors
- Xiaowei Zhang (ORCID: https://orcid.org/0009-0005-4792-6868)
- Jinxiu Wu (ORCID: https://orcid.org/0000-0002-5203-040X)
- Rongfeng Zhu (ORCID: https://orcid.org/0009-0001-0864-499X)
- Jianfei Li (ORCID: https://orcid.org/0000-0003-4289-8333)
- Zhaogang Liu (ORCID: https://orcid.org/0000-0003-4670-1403)
- Yanhong Hu (ORCID: https://orcid.org/0000-0001-5622-5733)
- Jiming Bao (ORCID: https://orcid.org/0000-0002-6819-0117)
- Lijing Liu (ORCID: https://orcid.org/0000-0003-0260-8493)
- Longhui Meng (ORCID: https://orcid.org/0000-0002-3914-7419)
Institutions
- Inner Mongolia University of Science and Technology (CN)
- Baotou Teachers College (CN)
- Baotou Research Institute of Rare Earths (CN)
Publication Details
- Journal
- Russian Journal of Inorganic Chemistry
- Published
- 2025-04-01
- DOI
- https://doi.org/10.1134/s0036023624603817
- Primary Topic
- Crystallization and Solubility Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00