Yadav Anupam, Mustafa Mohammed Ahmed, Suleman Amina Dawood, Al-Shami Karar R, Mahdi Morug Salih, Al-Tameemi Ahmed Read, Ramadan Montather F, Yousif Zainab Sadeq, Joui Raheem, Khuder Shahad Abdulhadi, Alhadrawi Merwa
Department of Chemistry, School of Sciences, Jain (Deemed-to-be) University, Bengaluru, Karnataka, 560069, India.
Department of Sciences, Vivekananda Global University, Jaipur, Rajasthan, 303012, India.
J Mol Model. 2024 Jul 31;30(8):297. doi: 10.1007/s00894-024-06063-3.
Phographene and its family member structures are of the newly proposed semiconductors for detection of chemicals. That is, in this project, the potential of using α-phographene (α-POG) both for adsorption and detection of five types of the most important air pollutant gases containing SO, AsH, CFH, NO, and CO species were investigated. The results of the time dependent density functional theory (TD-DFT) calculations indicate that during the adsorption of NO, and SO by the sorbent, big redshifts occur (up to 866.2 nm, and 936.5, respectively) resulting in considerable changes in the orbitals and the electronic structures of the systems. Moreover, the results of the thermodynamic calculations reveal that α-POG could selectively adsorb SO, NO, and AsH3 gases (with different orders), but it could not adsorb the two other gases.Finally, the outcome of the band gap calculations shows that between all mentioned gases, α-POG could selectively detect the presence of SO, and then NO; while, this nanosheet could not sense the existence of AsH, CFH, or CO gases.
All of the calculations were carried out by using the Gaussian 03 quantum chemical package. In addition, the physiochemical parameters were extracted from the output files for further calculations. Studies on all saddle points and the following calculations were performed applying the B3LYP/6-311g(d,p) level of theory.
石墨炔及其家族成员结构是新提出的用于化学物质检测的半导体。也就是说，在本项目中，研究了使用α-石墨炔（α-POG）吸附和检测包含SO、AsH₃、CFH₃、NO和CO等五种最重要的空气污染物气体的潜力。含时密度泛函理论（TD-DFT）计算结果表明，在吸附剂吸附NO和SO的过程中，会出现较大的红移（分别高达866.2 nm和936.5 nm），导致体系的轨道和电子结构发生显著变化。此外，热力学计算结果表明，α-POG可以选择性地吸附SO、NO和AsH₃气体（吸附顺序不同），但不能吸附另外两种气体。最后，带隙计算结果表明，在所有上述气体中，α-POG可以选择性地检测SO的存在，然后是NO的存在；而这种纳米片无法检测到AsH₃、CFH₃或CO气体的存在。
所有计算均使用高斯03量子化学软件包进行。此外，从输出文件中提取物理化学参数用于进一步计算。应用B3LYP/6-311g(d,p)理论水平对所有鞍点进行研究并进行后续计算。
