...
  • 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 >Ab initio Thermodynamic Investigation of Monolayer Stability of Multicomponent Metal Oxides: MxOy/ZnO(0001) and MxOy/TiO2(110) (M = Pd, Ru, Ni, Pt, Au, Zn)
【24h】

Ab initio Thermodynamic Investigation of Monolayer Stability of Multicomponent Metal Oxides: MxOy/ZnO(0001) and MxOy/TiO2(110) (M = Pd, Ru, Ni, Pt, Au, Zn)

机译：AB初始稳定性的多组分金属氧化物单层稳定性的热力学研究：MXOY / ZnO（0001）和Mxoy / TiO2（110）（M = Pd，Ru，Ni，Pt，Au，Zn）

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

Multicomponent metal oxide catalysts can offer a tunable redox capacity and chemical reactivity. These materials are used in fuel cells, in gas sensors, and as heterogeneous catalysts. The large number of possible combinations of different mixed-metal oxides and their metastability make the experimental discovery of such systems very inefficient. Herein, we develop an ab initio thermodynamic framework using density functional theory to accelerate this discovery process by predicting stable monolayer metal oxides that can be subjected to further computational study or experimental investigation. As an example of the application of this framework, we present our stability analysis of ZnO(0001)-Zn terminated and rutile TiO2(110) surfaces with epitaxial MxOy, (M = Pd, Ru, Ni, Pt, Au, Zn) monolayers. Metastability is predicted relative to segregated particle structures of varying radii. We predict that NiO can form a metastable monolayer with the same stoichiometry as the support, ZnO(0001). A PdO and RuO2 monolayer on ZnO(0001) are potentially stable. A monolayer of RuO2 on TiO2(110) is stable relative to segregated RuO2 particles of 2 nm radius or less. However, RuO2 shows a high preference for growing as 2D multilayer islands. Predicted stable monolayers are also found stable against subsurface segregation in the host oxide.
机译：多组分金属氧化物催化剂可提供可调谐的氧化还原能力和化学反应性。这些材料用于燃料电池，气体传感器和异质催化剂。不同混合金属氧化物的大量可能组合及其稳定性使得这种系统的实验发现非常低效。在此，我们通过预测可以进行进一步计算研究或实验研究的稳定单层金属氧化物来开发AB Initio热力学框架以加速该发现过程。作为本框架的应用的示例，我们呈现了ZnO（0001）-ZN终止和金红石TiO2（110）表面的稳定性分析，具有外延Mxoy，（M = Pd，Ru，Ni，Pt，Au，Zn）单层。相对于不同半径的分离的颗粒结构预测亚料性。我们预测，NIO可以形成具有与载体相同的化学计量的亚稳态单层，ZnO（0001）。 ZnO（0001）上的PDO和Ruo2单层可能稳定。 TiO 2（110）上的RuO2单层相对于2nm半径或更小的偏析颗粒稳定。然而，Ruo2显示出作为2D多层岛屿的高偏好。预测的稳定单层也被发现对宿主氧化物中的地下偏析稳定。

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