...
  • 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 >Remarkably Strong Chemisorption of Nitric Oxide on Insulating Oxide Films Promoted by Hybrid Structure
【24h】

Remarkably Strong Chemisorption of Nitric Oxide on Insulating Oxide Films Promoted by Hybrid Structure

机译：在杂合结构促进的绝缘氧化物膜上显着强烈化学吸附一氧化氮

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

We report herein the remarkably strong chemical adsorption behaviors of nitric oxide on magnesia (001) film deposited on metal substrate by employing periodic density functional calculations with van der Waals corrections. As far as we know, the strong chemical adsorption of a single molecular nitric oxide over perfect inert oxide insulators such as magnesia has not yet been reported, without introduction of defects or morphological irregularities. Unlike the very weak physical interaction between nitric oxide and perfect magnesia, the molybdenum-supported magnesia (001) enhances adsorption capacities significantly, and the nitric oxide is chemisorbed strongly and preferably trapped in a flat adsorption configuration on metal-supported oxide film, due to the substantially large adsorption energies (1.65 eV) and transformation barrier heights. Bader charge populations, projected density of states, differential charge densities, electron localization function, and typical occupied orbitals are analyzed to uncover the electronic properties and nature of bonding between nitric oxide and surface as well as the bonding within the magnesia molybdenum hybrid structure. Nitric oxide in flat configurations gains more electrons than that in bridge and top configurations, which is responsible for the largest adsorption strength in flat configuration. On the whole, the thinner oxide films are more severely oxidized, leading to the remarkably enhanced activity of monolayer magnesia (001). The strong chemical binding interaction between nitric oxide and magnesia deposited on a molybdenum slab offers new opportunities for toxic gas detection and treatment. We anticipate that the hybrid structure-promoted remarkable chemical adsorption of nitric oxide on magnesia in this study will provide an inspiring clue for enhancing chemical activity and properties of insulating oxide.
机译：我们通过采用与范德华校正的周期性函数计算沉积在金属基质上的氧化镁（001）膜上的一氧化氮的显着强大的化学吸附行为。据我们所知，尚未报告单个分子一氧化物在完美的惰性氧化物绝缘体上的强化学吸附，例如氧化镁，而不引入缺陷或形态不规则。与一氧化氮和完美的氧化镁之间的非常弱的物理相互作用不同，钼负载的氧化镁（001）显着增强吸附容量，并且通过氧化物强烈地培养并优选地捕获在金属负载氧化物膜上的平坦吸附构型。基本上大的吸附能量（1.65eV）和转化屏障高度。较糟糕的费用群体，州的尺寸，差分电荷密度，电子定位功能和典型的占用轨道分析，以发现在一氧化氮和表面之间粘合的电子性质和性质以及氧化镁钼杂交结构内的粘合。平面配置中的一氧化氮比桥梁和顶部构造中的电磁增加了更多的电子，这负责扁平构造中的最大吸附强度。总的来说，较薄的氧化膜更严重氧化，导致单层氧化镁（001）的显着增强活性。沉积在钼板上的一氧化氮和氧化镁之间的强化学结合相互作用为有毒气体检测和处理提供了新的机会。我们预计该研究中杂交结构促进的一氧化氮的卓越化学吸附将提供一种鼓舞人员的线索，用于增强化学活性和绝缘氧化物的性质。

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