Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry
Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry
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DOI：
10.1021/nl050355m
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发表时间：
2005-07-01
期刊：
影响因子：
10.8
通讯作者：
Curtiss, LA
中科院分区：
文献类型：
--
作者：
Barnard, AS;Curtiss, LA
利用基于第一性原理计算得到的表面自由能和表面张力的热力学模型，研究了表面化学对二氧化钛纳米颗粒形貌和相稳定性的影响。研究发现，酸性和碱性条件下的表面对纳米晶体的形状和锐钛矿-微晶过渡尺寸都有显著影响。后者引入了通过改变表面化学来诱导相变的可能性。
The effects of surface chemistry on the morphology and phase stability of titanium dioxide nanoparticles have been investigated using a thermodynamic model based on surface free energies and surface tensions obtained from first principles calculations. It has been found that surfaces representing acidic and alkaline conditions have a significant influence on both the shape of the nanocrystals and the anatase-torutile transition size. The latter introduces the possibility of inducing phase transitions by changing the surface chemistry.