Aetizaz Muhammad, Ullah Faizan, Sarfaraz Sehrish, Mahmood Tariq, Ayub Khurshid
Department of Chemistry, COMSATS University Abbottabad Campus KPK 22060 Pakistan
Department of Chemistry, College of Science, University of Bahrain 1051 Bahrain.
RSC Adv. 2023 Oct 5;13(42):29231-29241. doi: 10.1039/d3ra04019d. eCollection 2023 Oct 4.
Formaldehyde, a volatile organic compound (VOC) released by building and decoration materials, has many applications in the chemical feedstock industry. Excessive release of formaldehyde can cause serious health issues, such as chest tightness, cough, cancer, and tissue damage. Therefore, detection of formaldehyde is required. Herein transition metal (Fe, Ni, and Pd) doped olympicene is evaluated as a gas sensor for the detection of formaldehyde. The performance of the designed electrochemical sensor is evaluated through interaction energy, natural bond orbital (NBO) non-covalent interaction (NCI), electron density differences (EDD), electrostatic potential (ESP), quantum theory of atom in molecule (QTAIM), frontier molecular orbital (FMO), and density of states (DOS) analysis. Interaction energies obtained at B3LYP-D3/def-2 TZVP level of theory shows that formaldehyde is physiosorbed over the surface of transition metal doped olympicene. The trend for interaction energy is OLY(Ni)/HCHO > OLY(Fe)/HCHO > OLY(Pd)/HCHO. The presence of non-covalent interactions is confirmed by the QTAIM and NCI analyses, while transfer of charges is confirmed by natural bond orbital analysis. The reduced density gradient (RDG) approach using noncovalent interaction (NCI) analysis demonstrates that electrostatic hydrogen bonding interactions prevail in the complexes. Recovery time is calculated to check the reusability of the sensor. This study may provide a deep insight for the designing of highly efficient electrochemical sensor against formaldehyde with transition metals doped on olympicene.
甲醛是建筑和装修材料释放的一种挥发性有机化合物（VOC），在化学原料工业中有许多应用。甲醛的过量释放会导致严重的健康问题，如胸闷、咳嗽、癌症和组织损伤。因此，需要对甲醛进行检测。在此，评估了过渡金属（铁、镍和钯）掺杂的奥运烯作为检测甲醛的气体传感器。通过相互作用能、自然键轨道（NBO）非共价相互作用（NCI）、电子密度差（EDD）、静电势（ESP）、分子中的原子量子理论（QTAIM）、前线分子轨道（FMO）和态密度（DOS）分析来评估所设计的电化学传感器的性能。在B3LYP-D3/def-2 TZVP理论水平下获得的相互作用能表明，甲醛在过渡金属掺杂的奥运烯表面发生物理吸附。相互作用能的趋势为OLY（Ni）/HCHO > OLY（Fe）/HCHO > OLY（Pd）/HCHO。QTAIM和NCI分析证实了非共价相互作用的存在，而自然键轨道分析证实了电荷转移。使用非共价相互作用（NCI）分析的降低密度梯度（RDG）方法表明，复合物中静电氢键相互作用占主导。计算恢复时间以检查传感器的可重复使用性。这项研究可能为设计一种高效的掺杂过渡金属的奥运烯抗甲醛电化学传感器提供深入的见解。
