点击次数：

论文类型：期刊论文

发表时间：2016-01-01

发表刊物：MATERIALS TODAY-PROCEEDINGS

收录刊物：CPCI-S、CPCI-SSH、SCIE

卷号：3

期号：2

页面范围：652-656

ISSN号：2214-7853

关键字：TiO2; fine particles; supercritical water; molecular dynamics

摘要：The effect of reaction temperature and pressure on the crystalline phase and morphology of TiO2 particles synthesized in supercritical water system was investigated. The nucleation mechanism of TiO2 in SCW system was analyzed by molecular dynamic simulations. The experimental results shown that particles obtained at different conditions were all anatase TiO2 with pure phase and high crystallinity. The simulation results indicated that the average bond distance of Ti and O of TiO2 was similar to the distribution in the corresponding crystals. Also, the distance of O-O(TiO2) and Ti-Ti was consistent with the values observed in crystals. (C) 2016 Published by Elsevier Ltd.