Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation.

ABSTRACT: 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

SUBMITTER: Aetizaz M 

PROVIDER: S-EPMC10551803 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature