...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Atomic Hydrogen Activated TiO2 Nanocluster: DFT Calculations
【24h】

Atomic Hydrogen Activated TiO2 Nanocluster: DFT Calculations

机译：氢原子活化的TiO2纳米簇：DFT计算

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The reduction of TiO2 nanoparticle through interaction with H atom and characterization of resulting defect species with O2 molecule adsorption were investigated by DFT calculations in a molecular cluster approach. The isolated cluster Ti8O_(16) was used as a nanoparticle model. It was found that interaction between atomic hydrogen and every oxygen atom in Ti8O_(16) has the following features: (1) formation of stable OH group, (2) low activation energy of the process, and (3) appearance of reduced Ti~(3+) ion together with one corresponding d-type singly occupied level in the cluster's "band gap". Molecular hydrogen, in contrast with its atomic form, weakly interacts only with Ti atoms. Simulation of O2 adsorption on each Ti~(3+) ion of reduced Ti8O_(16)H clusters shows the following: (1) formation of stable molecular O_2~- species, (2) the process has no any energetic barrier, and (3) disappearance of Ti~(3+) defect center and corresponding d-type singly occupied level. The obtained results agree well with general experimental regularities of both H plasma TiO2 reduction and interaction of reduced TiO2 with oxygen. Specifically, calculations of g~tensor provide plausible quantitative description of Ti~(3+) and O_2~- paramagnetic species. Consistently the computational approach under consideration can be therefore applied to local surfaces phenomena associated with nanoscaled TiO2.
机译：通过分子簇方法中的DFT计算研究了通过与H原子的相互作用还原TiO2纳米颗粒以及通过O2分子吸附表征所得缺陷种类的特性。分离的团簇Ti 8 O_（16）用作纳米颗粒模型。发现Ti8O_（16）中原子氢与每个氧原子之间的相互作用具有以下特征：（1）形成稳定的OH基团;（2）该过程的活化能低;（3）出现还原的Ti〜 （3+）离子与团簇“带隙”中一个对应的d型单独占据的能级。分子氢与其原子形式相反，仅与Ti原子弱相互作用。在还原的Ti8O_（16）H团簇的每个Ti〜（3+）离子上O2吸附的模拟结果表明：（1）形成稳定的分子O_2〜-物种;（2）该过程没有任何高能垒，并且（ 3）Ti〜（3+）缺陷中心消失，相应的d型单占据能级消失。所得结果与H等离子体TiO 2还原以及还原的TiO 2与氧气相互作用的一般实验规律非常吻合。特别地，g_tensor的计算提供了Ti〜（3+）和O_2〜-顺磁性物种的合理定量描述。因此，可以始终将所考虑的计算方法应用于与纳米级TiO2相关的局部表面现象。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号