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采用量子化学计算软件Material Studio的Morphology模块,运用BFDH法则详细预测了六万WO_3颗粒的纳米晶体形貌,模拟计算结果表明,六方WO_3纳米晶体的(110)面为最易外显面,显示几率达到76.43%。在模拟的稳定晶体结构基础上,运用晶体化学和纳米科技的基本原理,通过计算六方WO_3不同粒径大小的总晶胞数、总原子数以及表层晶胞数、表层原子数和表层活性原子比例,分析和讨论了结构稳定性和化学活性与粒径的关系,得出六方WO_3纯组分的最佳粒径范围为(120-140)nm。
The Morphology module of Quantum Chemistry Calculation Software Material Studio was used to predict the nanocrystal morphology of 60,000 WO_3 particles in detail by using the BFDH rule. The simulation results show that the (110) plane of the WO3 nanocrystal is the most easily visible surface, Reached 76.43%. Based on the simulated stable crystal structure and the basic principle of crystal chemistry and nano-technology, the total number of cells, the total number of atoms and the number of surface cells, the number of surface atoms and the number of active atoms in the surface layer of WO3 particles , The relationship between the structural stability and the chemical activity and the particle size was analyzed and discussed. The optimum particle size of the pure WO3 component was found to be (120-140) nm.