• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Applied Surface Science >Electronic, magnetic and structural properties of Co3O4 (100) surface: a DFT plus U study
【24h】

Electronic, magnetic and structural properties of Co3O4 (100) surface: a DFT plus U study

机译：Co3O4（100）表面的电子，磁性和结构性质：DFT加U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 three most stable (100), (110), and (111) surfaces exposed by Co3O4 are effective catalysts for various oxidation reactions. Among these surfaces, (100) has not yet received ample attention. In this study, we investigated the structural, electronic and magnetic properties of Co3O4 (100) surface using density functional theory calculations. By considering both stoichiometric and nonstoichiometric surface structures of the two possible terminations, A and B. Besides the greater stability of the newly proposed stoichiometric models compared to nonstoichiometric models reported in previous studies, the results show that the B termination is energetically preferred over the entire range of oxygen chemical potentials. Unlike the bulk, Co3+ octahedral ions become magnetic at the surface, which leads to interesting surface magnetic properties. Density of states (DOS) indicate a small band gap of 1.15 eV for the B-stoichiometric model, due to the presence of surface states in the bulk band gap. More polar surface with a very narrow band gap is found in the A-nonstoichiometric model. These surface states may play an important role in the magnetism and metallicity observed experimentally in several Co3O4 systems. (C) 2017 Elsevier B.V. All rights reserved.
机译：Co3O4暴露的三个最稳定的（100），（110）和（111）表面是用于各种氧化反应的有效催化剂。在这些表面中，（100）尚未引起足够的重视。在这项研究中，我们使用密度泛函理论计算研究了Co3O4（100）表面的结构，电子和磁性。通过同时考虑两个可能的末端A和B的化学计量和非化学计量的表面结构。与先前研究中报道的非化学计量模型相比，新提议的化学计量模型具有更高的稳定性，结果表明，B末端在整体上在能量上是优选的氧气化学势的范围。与主体不同，Co3 +八面体离子在表面变成磁性，这导致有趣的表面磁性。状态密度（DOS）表示B化学计量模型的带隙为1.15 eV，这是由于体带隙中存在表面态。在非化学计量模型中发现带极窄带隙的极性更大的表面。这些表面态可能在几种Co3O4系统的实验中观察到的磁性和金属性中起重要作用。 （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