Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

In the current study, a covalent triazine framework (CTF-0) was evaluated as an electrochemical sensor against industrial pollutants i.e. , O 3 , NO, SO 2 , SO 3 , and CO 2 . The deep understanding of analytes@CTF-0 complexation was acquired by interaction energy, NCI, QTAIM, SAPT0, EDD, NBO and FMO...

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Bibliographic Details
Published in:RSC advances 2022-01, Vol.12 (7), p.399-3923
Main Authors: Sarfaraz, Sehrish, Yar, Muhammad, Ans, Muhammad, Gilani, Mazhar Amjad, Ludwig, Ralf, Hashmi, Muhammad Ali, Hussain, Masroor, Muhammad, Shabbir, Ayub, Khurshid
Format: Article
Language:English
Subjects:
Carbon dioxide
Charge transfer
Chemical sensors
Chemistry
Covalence
Energy gap
Molecular orbitals
Pollutants
Sensors
Sulfur dioxide
Sulfur trioxide
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Summary:In the current study, a covalent triazine framework (CTF-0) was evaluated as an electrochemical sensor against industrial pollutants i.e. , O 3 , NO, SO 2 , SO 3 , and CO 2 . 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 3 @CTF-0 (−0.167 e − ) whereas the lowest charge transfer is observed in CO 2 @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 3 (5.03 eV) adsorption onto the CTF-0 surface, which indicates the sensitivity of CTF-0 for O 3 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). In the current study, a covalent triazine framework (CTF-0) was evaluated as an electrochemical sensor against industrial pollutants i.e. , O 3 , NO, SO 2 , SO 3 , and CO 2 .
ISSN:2046-2069
2046-2069
DOI:10.1039/d1ra08738j