Scholarlink

Abstract <p>The adsorption and detection of explosive and hazardous compounds are highly important for preventing accidents. In this study, two new synthesized cyclo[n]carbons (<i>n</i> = 10, C<sub>10</sub>. <i>n</i> = 14, C<sub>14</sub>) were employed as new sensors to adsorb six explosive (N<sub>3</sub>H, NH<sub>2</sub>NO<sub>2</sub>) or hazardous compounds (CO, HCHO, HCN, NH<sub>3</sub>). Based on the DFT calculations, first of all, it is found that all six adsorbates are adsorbed inside the conjugated ring of of C<sub>10</sub> and C<sub>14</sub> with the adsorption energies ranged from 15.7 to 38.9&#xa0;kJ/mol, showing the typical weak-to-moderate physical adsorption characteristic. Then, C<sub>14</sub> indicated the stronger adsorption toward six small molecules than C<sub>10</sub> in general. And, both C<sub>10</sub> and C<sub>14</sub> showed the best selectivity toward the adsorption of NH<sub>2</sub>NO<sub>2</sub> than others. Plus, the adsorption mechanisms to the same adsorbate are different sometimes for two cyclo[n]carbons, due to the difference in the shape, size, and type of chemical bonds of them. Finally, the short recovery time ranged from 8.7&#xa0;fs to 0.024&#xa0;ms, and significant changes in the spectrum also supports the high potential for using C<sub>10</sub> and C<sub>14</sub> as sensors for adsorbing and detecting these six explosive or hazardous compounds.</p> Methods <p>All of the calculations on the structures were carried out by using the Gaussian 09 software at the M06-2X/6-311G(d,p), M06-2X-D3/6-311G(d,p), and M06-2X-D3/6-311++G(d,p) level. In addition, further calculations on the properties and interactions were performed by using the Multiwfn software.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study

  • 期刊论文

  • 发表日期：

    2025年10月27日

查看全文
  • Qiong Wu,
  • Zhihao Zheng,
  • Siyang Cheng,
  • Juan Xu,
  • Zusheng Hang,
  • Weihua Zhu

摘要

Abstract

The adsorption and detection of explosive and hazardous compounds are highly important for preventing accidents. In this study, two new synthesized cyclo[n]carbons (n = 10, C10. n = 14, C14) were employed as new sensors to adsorb six explosive (N3H, NH2NO2) or hazardous compounds (CO, HCHO, HCN, NH3). Based on the DFT calculations, first of all, it is found that all six adsorbates are adsorbed inside the conjugated ring of of C10 and C14 with the adsorption energies ranged from 15.7 to 38.9 kJ/mol, showing the typical weak-to-moderate physical adsorption characteristic. Then, C14 indicated the stronger adsorption toward six small molecules than C10 in general. And, both C10 and C14 showed the best selectivity toward the adsorption of NH2NO2 than others. Plus, the adsorption mechanisms to the same adsorbate are different sometimes for two cyclo[n]carbons, due to the difference in the shape, size, and type of chemical bonds of them. Finally, the short recovery time ranged from 8.7 fs to 0.024 ms, and significant changes in the spectrum also supports the high potential for using C10 and C14 as sensors for adsorbing and detecting these six explosive or hazardous compounds.

Methods

All of the calculations on the structures were carried out by using the Gaussian 09 software at the M06-2X/6-311G(d,p), M06-2X-D3/6-311G(d,p), and M06-2X-D3/6-311++G(d,p) level. In addition, further calculations on the properties and interactions were performed by using the Multiwfn software.