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Theoretically predicted surface morphology of FCC cobalt nanoparticles induced by Ru promoter
Catalysis Science & Technology ( IF 5 ) Pub Date : 2019-11-14 , DOI: 10.1039/c9cy01892a
Lili Liu 1, 2, 3, 4, 5 , Mengting Yu 1, 2, 3, 4, 5 , Qiang Wang 1, 2, 3, 4 , Bo Hou 1, 2, 3, 4 , Litao Jia 1, 2, 3, 4, 6 , Congbiao Chen 1, 2, 3, 4 , Debao Li 1, 2, 3, 4, 6
Affiliation  

The experimental shape control of metallic Co nanoparticles (NPs) remains a great challenge in terms of their direct characterization for the further rational design and optimization of efficient nanocatalysts nowadays, especially when a low promoter content is involved. Thus, spin-polarized density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been carried out to investigate the adsorption configurations and growth trend of Run clusters on Co surfaces to systemically explore the surface morphology of Co NPs induced by Ru promotion in Co-based Fischer–Tropsch synthesis (FTS). The predicted Run aggregation adsorption patterns on Co(100) and Co(110) surfaces combined with the recent results for Co(111) and Co(311) surfaces show the thermodynamic growth tendency that Run aggregates are favorable for planar layered growth on Co surfaces under realistic FTS reaction conditions, which is consistent with the experimental EELS spectral results. The addition of Ru promoter has an important role in tuning the stability of the exposed facets of face-centered-cubic (FCC) Co NPs, accompanied by the change from truncated octahedron to rhombic dodecahedron morphology. At high Ru content, the increased high index Co(311) and Co(110) surfaces, including more active step and kink sites, are desirable for the enhanced activity of FCC Co NPs.

中文翻译:

从理论上预测Ru启动子诱导的FCC钴纳米颗粒表面形貌

就金属Co纳米颗粒(NPs)的直接形状表征而言,目前的实验形状控制仍然是一个巨大的挑战,对于当今高效纳米催化剂的进一步合理设计和优化,尤其是在涉及低促进剂含量的情况下。因此,自旋极化的密度泛函理论(DFT)和从头计算分子动力学(AIMD)模拟已经进行了调查的Ru的吸附结构和增长趋势Ñ对Co表面到全身探索通过诱导共NP的表面形态的簇钴基费-托合成(FTS)中的Ru促进。预测茹ñCo(100)和Co(110)表面上的聚集体吸附模式与Co(111)和Co(311)表面的最新结果相结合显示了在实际条件下Ru n聚集体有利于Co表面上平面分层生长的热力学生长趋势FTS反应条件与实验EELS光谱结果一致。Ru启动子的添加在调节面心立方(FCC)Co NP的暴露面稳定性方面具有重要作用,并伴随着从截断的八面体到菱形十二面体形态的变化。在高Ru含量下,增加的高折射率Co(311)和Co(110)表面(包括更活跃的台阶和扭结位点)对于FCC Co NPs的增强活性是理想的。
更新日期:2019-11-14
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