...
【24h】

Molecular Modeling Analyses for ZnO/Graphene as Sensor for H_2S

机译:ZnO / Graphene作为H_2S传感器的分子建模分析

获取原文
获取原文并翻译 | 示例
           

摘要

Transition metal oxides such as ZnO are interacting with two-dimensional materials like graphene to dedicate them with promising physical properties. This dedicates graphene for extensive theoretical as well as experimental studies. On the other hand, calculated vibrational spectra of graphene at density functional theory DFT (B3LYP/3-21g and B3LYP/6-31g(d,p)) show comparable in comparison with those obtained with FTIR spectroscopy. Accordingly, B3LYP/3-21g level was used to study graphene, ZnO/graphene, OZn/graphene before and after interaction with H_2S. Different schemes are designed to indicate the interaction between the studied structures and the sensing gas. The interaction is described with the calculated total dipole moment and HOMO/LUMO band gap energy.
机译:诸如ZnO的过渡金属氧化物与二维材料相互作用,如石墨烯,以使它们具有有前途的物理性质。 这使得石墨烯用于广泛的理论和实验研究。 另一方面,在密度官能理论DFT(B3LYP / 3-21G和B3LYP / 6-31G(D,P))中计算的石墨烯的振动光谱与用FTIR光谱获得的那些相当。 因此,B3LYP / 3-21G水平用于在与H_2S相互作用之前和之后研究石墨烯,ZnO /石墨烯,OZN /石墨烯。 设计不同的方案以指示所研究的结构与传感气体之间的相互作用。 用计算的总偶极矩和同性计/卢米带隙能量描述相互作用。

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