First-Principles Study of Dissociation Processes for the Synthesis of Fe and Co Oxide Nanoparticles,Journal of Chemical Theory and Computation

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First-Principles Study of Dissociation Processes for the Synthesis of Fe and Co Oxide Nanoparticles
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2017-12-20 00:00:00 , DOI: 10.1021/acs.jctc.7b00869
Burak Özdamar ₁ , Assil Bouzid ₁ , Guido Ori ₁ , Carlo Massobrio ₁ , Mauro Boero ₁

Affiliation

Thermal decomposition is a practical and reliable tool to synthesize nanoparticles with monodisperse size distribution and reproducible accuracy. The nature of the precursor molecules and their interaction with the environment during the synthesis process have a direct impact on the resulting nanoparticles. Our study focuses on widely used transition-metal (Co, Fe) stearates precursors and their thermal decomposition reaction pathway. We show how the nature of the metal and the presence or absence of water molecules, directly related to the humidity conditions during the synthesis process, affect the decomposition mechanism and the resulting transition-metal oxide building blocks. This, in turn, has a direct effect on the physical and chemical properties of the produced nanoparticles and deeply influences their composition and morphology.

中文翻译：

Fe和Co氧化物纳米粒子的合成离解过程的第一性原理研究

热分解是一种实用且可靠的工具，可以合成具有单分散尺寸分布和可再现精度的纳米颗粒。前体分子的性质及其在合成过程中与环境的相互作用对所得的纳米颗粒有直接影响。我们的研究集中于广泛使用的过渡金属（钴，铁）硬脂酸盐前体及其热分解反应途径。我们展示了金属的性质以及在合成过程中与湿度条件直接相关的水分子的存在与否如何影响分解机理和所产生的过渡金属氧化物结构单元。反过来，这直接影响所产生的纳米颗粒的物理和化学性质，并深刻影响其组成和形态。

更新日期：2017-12-20

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