Suppr超能文献

丙烯和丁二烯在三轮烷纳米片上的相互作用研究——DFT 展望。

Interaction studies of propylene and butadiene on tricycle graphane nanosheet - A DFT outlook.

机构信息

School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.

School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.

出版信息

J Mol Graph Model. 2023 Jun;121:108449. doi: 10.1016/j.jmgm.2023.108449. Epub 2023 Mar 13.

Abstract

In this research work, we employed a tricycle graphane nanosheet as a chemical sensor to monitor the toxic hydrocarbon molecules, namely propylene, and 1,3-butadiene, which are emitted from automobile industries. At first, the structural stability and dynamical permanency of tricycle graphane is ascertained based on cohesive energy and phonon-band-spectrum. Sequentially, the electronic properties of tricycle graphane are conferred with the results of the projected density of states spectrum and band structure. The computed band gap of tricycle graphane is 5.53 eV. Chiefly, the adsorption behaviour of target propylene and 1, 3-butadiene on tricycle graphane is explored by determining adsorption energy, relative band gap variation, and Mulliken population analysis. Furthermore, the range of adsorption energy magnitudes (-0.16 eV to -1.03 eV) demonstrates that the target hydrocarbon molecules are physically adsorbed on tricycle graphane material. The overall outcome endorses that the tricycle graphane can be utilised as a prominent sensor to sense the hydrocarbon molecules released from automobiles and monitor air pollutants.

摘要

在这项研究工作中,我们采用三轮(graphane)纳米片作为化学传感器,来监测汽车工业排放的有毒碳氢化合物分子,即丙烯和 1,3-丁二烯。首先,基于内聚能和声子能带谱确定了三轮(graphane)的结构稳定性和动力学稳定性。其次,根据投影态密度谱和能带结构的结果赋予了三轮(graphane)的电子性质。计算出的三轮(graphane)带隙为 5.53eV。主要是通过确定吸附能、相对能带隙变化和 Mulliken 布居分析来研究目标丙烯和 1,3-丁二烯在三轮(graphane)上的吸附行为。此外,吸附能的幅度范围(-0.16eV 至-1.03eV)表明,目标碳氢化合物分子是物理吸附在三轮(graphane)材料上。总的结果表明,三轮(graphane)可以用作一种重要的传感器,来感测汽车释放的碳氢化合物分子并监测空气污染物。

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验