...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Catalysis science & technology >Theoretical studies on the mechanism of oxygen reduction reaction on clean and O-substituted Ta3N5(100) surfaces
【24h】

Theoretical studies on the mechanism of oxygen reduction reaction on clean and O-substituted Ta3N5(100) surfaces

机译：关于清洁和O取代的TA3N5（100）表面氧还原反应机制的理论研究

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 reaction mechanism of oxygen reduction reaction (ORR) on Ta3N5(100) surfaces was examined theoretically. In particular, the effects of O-substitution on the catalytic activity have been discussed. First, the adsorption energy and geometry of an oxygen molecule adsorbed on a clean and an O-substituted Ta3N5(100) surface were calculated. Energy diagrams for 2-electron and 4-electron reactions on clean and O-substituted Ta3N5(100) surfaces were then examined. The results show that the adsorption energy of an oxygen molecule on the clean Ta3N5(100) surface is almost zero and the oxygen molecule is easier to adsorb on the O-substituted surface. However, OH and H2O adsorb strongly on the O-substituted surfaces so that their desorption can be the rate-determining step. To improve the ORR activity, both O-2 and OH adsorption energies should be tuned. By analysis of the energy level of adsorbates and Ta3N5 O-substituted surface, the impurity state of Ta3N5 is found to be the key descriptor for the adsorption energy. Therefore, the ORR activity can be controlled by changing the energy of the impurity state.
机译：理论上检查了TA3N5（100）表面上的氧还原反应（ORR）的反应机理。特别是，已经讨论了O分解对催化活性的影响。首先，计算了吸附在清洁和O-取代的TA3N5（100）表面的氧分子的吸附能和几何形状。然后检查了2电子和4电子反应的能量图，并检查了清洁和O取代的TA3N5（100）表面。结果表明，氧分子在干净的TA3N5（100）表面上的吸附能几乎为零，并且氧分子更容易吸附在O取代的表面上。但是，OH和H2O吸附在O叠加的表面上，使它们的解吸可以成为速率确定的步骤。为了改善ORR活性，应调整O-2和OH吸附能。通过分析吸附物和TA3N5 O取代的表面的能量水平，发现TA3N5的杂质状态是吸附能的关键描述符。因此，可以通过改变杂质状态的能量来控制ORR活性。

著录项

相似文献

  • 外文文献
  • 中文文献
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