Sarfaraz Sehrish, Yar Muhammad, Ans Muhammad, Gilani Mazhar Amjad, Ludwig Ralf, Hashmi Muhammad Ali, Hussain Masroor, Muhammad Shabbir, Ayub Khurshid
Department of Chemistry, COMSATS University, Abbottabad Campus KPK Pakistan 22060
Department of Chemistry, University of Agriculture Faisalabad 38000 Faisalabad Pakistan.
RSC Adv. 2022 Jan 31;12(7):3909-3923. doi: 10.1039/d1ra08738j. eCollection 2022 Jan 28.
In the current study, a covalent triazine framework (CTF-0) was evaluated as an electrochemical sensor against industrial pollutants , O, NO, SO, SO, and CO. The deep understanding of analytes@CTF-0 complexation was acquired by interaction energy, NCI, QTAIM, SAPT0, EDD, NBO and FMO analyses. The outcome of interaction energy analyses clearly indicates that all the analytes are physiosorbed onto the CTF-0 surface. NCI and QTAIM analysis were employed to understand the nature of the non-covalent interactions. Furthermore, SAPT0 analysis revealed that dispersion has the highest contribution towards total SAPT0 energy. In NBO analysis, the highest charge transfer is obtained in the case of SO@CTF-0 (-0.167 e) whereas the lowest charge transfer is observed in CO@CTF-0. The results of NBO charge transfer are also verified through EDD analysis. FMO analysis revealed that the highest reduction in the HOMO-LUMO energy gap is observed in the case of O (5.03 eV) adsorption onto the CTF-0 surface, which indicates the sensitivity of CTF-0 for O analytes. We strongly believe that these results might be productive for experimentalists to tailor a highly sensitive electrochemical sensor using covalent triazine-based frameworks (CTFs).
在当前研究中，评估了一种共价三嗪框架（CTF-0）作为针对工业污染物O、NO、SO、SO和CO的电化学传感器。通过相互作用能、NCI、QTAIM、SAPT0、EDD、NBO和FMO分析，深入了解了分析物@CTF-0的络合情况。相互作用能分析的结果清楚地表明，所有分析物都物理吸附在CTF-0表面。采用NCI和QTAIM分析来理解非共价相互作用的性质。此外，SAPT0分析表明，色散对总SAPT0能量的贡献最大。在NBO分析中，SO@CTF-0（-0.167 e）的电荷转移最高，而CO@CTF-0的电荷转移最低。NBO电荷转移的结果也通过EDD分析得到了验证。FMO分析表明，在O吸附到CTF-0表面的情况下，HOMO-LUMO能隙的降低最大（5.03 eV），这表明CTF-0对O分析物具有敏感性。我们坚信，这些结果可能有助于实验人员使用基于共价三嗪的框架（CTF）定制一种高灵敏度的电化学传感器。
