• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Applied Surface Science >N2O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations
【24h】

N2O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations

机译：ZnO（0001）掺杂石墨烯对N2O的吸附和分解：密度泛函理论计算

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 main objective of this study is density functional theory investigations on adsorption and decomposition of N2O on ZnO(0001)-G nanocomposite. The adsorption and decomposition of small molecules on the magnetic oxides containing transition metals are relatively rare due to the modeling difficulties using current density functional approximations. A molecular modeling of the reaction mechanism was studied in this work through ab initio modeling of the catalytic adsorption and decomposition of N2O on ZnO(0001)-G. DFT was used to study the molecular mechanism of conceivable elementary steps of the decomposition of N2O over the most stable (0001) surface. Three reactions including the N2O bond cleavage, the oxygen atom transfer, forming a surface peroxy group O-2(2-) were studied. The horse-like (N-N-O), parallel (N-N-O) and lying-atop-011 (O-N-N) with all three atoms of the N-2-O molecule interacting with the surface have been found as more stable adsorption forms, which have adsorption energies of -0.27, -0.23 and -0.23 eV, respectively. The activation energies of the N2O decomposition through mentioned reactions were found to be 2.73, 0.48 and 0.63 eV, respectively. The obtained results reveal that ZnO(0001)-G is not only an efficient but also a green catalyst in comparison with others such as Mn-G. (C) 2017 Elsevier B.V. All rights reserved.
机译：这项研究的主要目的是密度泛函理论研究N2O在ZnO（0001）-G纳米复合材料上的吸附和分解。由于使用电流密度泛函近似法的建模困难，在含有过渡金属的磁性氧化物上小分子的吸附和分解相对很少。通过从头开始模拟N2O在ZnO（0001）-G上的吸附和分解，研究了反应机理的分子模型。 DFT用于研究在最稳定的（0001）表面上N2O分解的可能基本步骤的分子机理。研究了N2O键断裂，氧原子转移，形成表面过氧基团O-2（2-）的三个反应。已发现N-2-O分子的所有三个原子与表面相互作用的马状（NNO），平行（NNO）和lying顶011（ONN）是更稳定的吸附形式，具有吸附能分别为-0.27，-0.23和-0.23 eV。通过上述反应，N2O分解的活化能分别为2.73、0.48和0.63 eV。所得结果表明，与诸如Mn-G的其他催化剂相比，ZnO（0001）-G不仅是有效的而且还是绿色催化剂。 （C）2017 Elsevier B.V.保留所有权利。

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