• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>Materials Research Society Symposium >Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO_4 and rutile TiO_2
【24h】

Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO_4 and rutile TiO_2

机译：吸附光催化剂表面的水分子：Invo_4和金红石TiO_2之间的第一个原理理论比较

获取原文
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The adsorption process of water molecules on the surface of InVO_4 has been investigated via first principles molecular dynamics simulations and compared with that of the well-known rutile TiO_2. We have found that the surface of InVO_4 shows a remarked chemical reactivity whenever comes in contact with water and H_2O molecules are often adsorbed dissociatively on its surface. The reaction proceeds spontaneously in a way similar to the case of TiO_2 and does not require the overcoming of an activation energy barrier. The peculiar atomic connectivity of the InVO_4 bulk crystal structure and the changes at the catalyst surface induced by the water adsorption are discussed and compared with the TiO_2 system.
机译：通过第一原理进行分子动力学模拟研究了INVO_4表面上的水分子的吸附过程，并与众所周知的金红石TiO_2相比。我们发现Invo_4的表面显示出在与水接触的情况下进行了评论的化学反应性，并且H_2O分子通常在其表面上解开。反应以类似于TiO_2的情况的方式自发进行，并且不需要克服激活能量屏障。讨论了INVO_4散装结构的特殊原子连通性和通过水吸附诱导的催化剂表面的变化与TiO_2系统进行了比较。

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