...
  • 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, B. Condensed matter, materials, surfaces, interfaces & biophysical >NO and NO_2 Adsorption on Terrace,Step,and Corner Sites of the BaO Surface from DFT Calculations
【24h】

NO and NO_2 Adsorption on Terrace,Step,and Corner Sites of the BaO Surface from DFT Calculations

机译：DFT法计算BaO表面台阶，台阶和拐角处NO和NO_2的吸附

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 adsorption of NO and NO_2 molecules at the BaO surface has been investigated by means of density functional theory(DFT)cluster model calculations.Regular adsorption sites at flat terraces have been compared with those on steps and corners.The properties of the adsorbed molecules have been monitored by computing various observable properties,such as core level binding energies,hyperfine coupling constants,and vibrational frequencies.NO binds strongly at the oxide anions at terraces,steps,and corners of the BaO surface.The bonding has a substantial polarity due to delocalization of charge from the surface to the adsorbate,but cannot be described as a full charge transfer interaction.The spin is almost entirely localized on the NO adsorbed molecule.NO_2 binds to the BaO surface in two different ways,N-down and O-down.In both orientations the oxide anion on the surface is oxidized with formation of an NO_2- species which interacts electrostatically with the neighboring Ba cations.The spin is localized on the surface anions by the effect of the creation of a hole in the O(2p)valence shell.The O-down mode is more stable on terrace sites,while on low-coordinated sites the two orientations have similar stabilities.For both NO and NO_2 the low-coordinated sites exhibit a much larger reactivity than the flat terraces.The formation of O~- ions in the case of NO_2 adsorption can be very important for the further reactivity of the surface.
机译：利用密度泛函理论（DFT）聚类模型计算研究了NO和NO_2分子在BaO表面的吸附情况，比较了平坦平台与台阶和拐角处的常规吸附位置。通过计算各种可观察到的特性（例如核心能级结合能，超细偶合常数和振动频率）来监控.NO在BaO表面的台阶，台阶和拐角处的氧化物阴离子上牢固结合。电荷从表面到吸附物的离域，但不能描述为完全的电荷转移相互作用。自旋几乎完全局限在被NO吸附的分子上。NO_2以两种不同的方式结合到BaO表面，即N-down和O-在两个方向上，表面上的氧化物阴离子都会被氧化，形成NO_2-物种，该物种与相邻的Ba阳离子发生静电相互作用。通过在O（2p）价壳中形成孔的作用，Pin销定位在表面阴离子上。O-down模式在平台位点更稳定，而在低配位位点，两个方向具有相似的稳定性。对于NO和NO_2而言，低配位点的反应性都比平坦平台大得多。在NO_2吸附的情况下，O〜-离子的形成对于表面的进一步反应非常重要。

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