• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Dissociative adsorption modes of TATB on the Al (111) surface: a DFT investigation
【24h】

Dissociative adsorption modes of TATB on the Al (111) surface: a DFT investigation

机译：TATB对Al（111）表面的解离吸附模式：DFT调查

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

Herein, the adsorption modes and electronic structures of TATB/Al (111) systems were investigated using the density functional theory (DFT) approach. We found that chemical adsorption led to the decomposition of the TATB molecule on the Al surface by four adsorption modes. All the adsorption configurations were accompanied by fractures of the N-O bonds in the nitro groups. In addition, there was a hydrogen atom transfer for 5P. For parallel and vertical adsorptions, the TATB molecules favored planar or quasi-planar structures. The order of total energy with BSSE correction matches well with the order of adsorption energy. The absolute values of energy and adsorption energy of 6P and 6V are highest in the parallel and vertical adsorption systems, respectively. Electrons are transferred from the Al (111) surface to the TATB molecule; this results in the activation of TATB on the Al (111) surface and obvious augmentation of the PDOS (partial density of states) peaks of the N and O atoms. From the Al (111) surface to the TATB molecule, the transfer of the electrons of 4P (14.00e) and 6V (9.04e) is largest for the parallel and vertical adsorptions, respectively.
机译：这里，使用密度泛函理论（DFT）方法研究了TATB / A1（111）系统的吸附模式和电子结构。我们发现化学吸附导致通过四种吸附模式导致TATB分子在Al表面上的分解。所有吸附配置都伴有硝基群中N-O键的裂缝。此外，有5P的氢原子转移。对于平行和垂直的吸附，TATB分子有利于平面或准平面结构。具有BSSE校正的总能量的顺序与吸附能量顺序相匹配。 6P和6V的能量和吸附能量的绝对值分别在平行和垂直吸附系统中是最高的。电子从Al（111）表面转移到TATB分子;这导致在A1（​​111）表面上的TATB的激活和N和O原子的PDOS（状态的部分密度）的明显增强。从Al（111）表面到TATB分子，4P（14.00E）和6V（9.04E）的电子的转移分别是平行和垂直吸附的最大。

著录项

  • 来源
    《RSC Advances》 |2019年第21期|共10页
  • 作者

    Zhao Guo-zheng; Li Hui-li; Jia Jian-feng; Wu Hai-shun; Lu Ming;

  • 作者单位

    Shanxi Normal Univ Sch Chem &

    Mat Sci Magnet Informat Mat Minist Educ Key Lab Magnet Mol Linfen 041004 Peoples R China;

    Shanxi Normal Univ Sch Chem &

    Mat Sci Magnet Informat Mat Minist Educ Key Lab Magnet Mol Linfen 041004 Peoples R China;

    Shanxi Normal Univ Sch Chem &

    Mat Sci Magnet Informat Mat Minist Educ Key Lab Magnet Mol Linfen 041004 Peoples R China;

    Shanxi Normal Univ Sch Chem &

    Mat Sci Magnet Informat Mat Minist Educ Key Lab Magnet Mol Linfen 041004 Peoples R China;

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Jiangsu Peoples R China;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

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