• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Applied Surface Science >Adsorption characteristics of Co-anchored different graphene substrates toward O_2 and NO molecules
【24h】

Adsorption characteristics of Co-anchored different graphene substrates toward O_2 and NO molecules

机译：朝向O_2和NO分子共锚定不同石墨烯基材的吸附特性

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 characteristics of O-2 and NO on Co-anchored different graphene-based substrates (single vacancy, double vacancy and N atoms doped) have been investigated using density functional theory. The geometric stability of the single atom catalysts, adsorption configurations of gas molecules, adsorption energies, electronic structure and thermodynamic analysis have been performed. Co/vacancy-graphene shows high thermodynamic stability through calculating and comparing the binding energy of Co-anchored single atom catalysts and the cohesive energy of Co bulk. For O-2 adsorption, it prefers to form two chemical bonds with the Co atom, and electron transfer dominates the formation of the strong chemical ionic bonds. While on Co single and double vacancy graphene substrates, N atom in NO invariably bonds to the Co atom, with electron transfer and orbital hybridization dominating the process of bonding formation respectively, afterwards ionic and covalent bonds formed between gas molecule and the metal atom. Additionally, electro-negativity and partial d-band centre are good descriptors of adsorption energies and can well reveal the relationship of adsorption energy with adsorption activity and the electronic structure. Co/single vacancy-graphene substrate with three pyridine nitrogen atoms (Co/SV-N123) is a promising catalyst in catalytic oxidation of NO. The results can provide reference for the further study of the NO oxidation mechanism on the Co/GN surface as well as the new non-noble-metal catalysts design.
机译：使用密度函数理论研究了O-2的吸附特性和基于共锚的基于石墨烯基底物（单空位，双空位和N掺杂）。已经进行了单一原子催化剂，气体分子吸附配置，吸附能量，电子结构和热力学分析的几何稳定性。 CO /空格 - 石墨烯通过计算和比较Co堆积的共锚式的单个原子催化剂的结合能和Co块状的粘性能量，提供高热力学稳定性。对于O-2吸附，它更喜欢与CO原子形成两个化学键，电子转移主导于形成强化学离子键的形成。虽然在CO单个和双空位石墨烯基材上，N原子与CO原子无总义键合，电子转移和轨道杂交分别在气体分子和金属原子之间形成的离子和共价键分别进行粘合形成的过程。另外，电消极性和部分D波段中心是吸附能量的良好描述符，并且可以很好地揭示吸附能量与吸附活动和电子结构的关系。具有三个吡啶氮原子（CO / SV-N123）的CO /单空位 - 石墨烯基材是NO催化氧化的有希望的催化剂。结果可以为进一步研究Co / GN表面的NO氧化机制以及新的非贵金属催化剂设计提供参考。

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