Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant.

ABSTRACT: Owing to the fact that the use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter of concern due to its persistence and potential harm to the environment and human health. Detecting and addressing DDVP contamination is crucial to protect human health and mitigate ecological impacts. Hence, this study focuses on harnessing the properties of fullerene (C60) carbon materials, known for their biological activities and high importance, to develop an efficient sensor for DDVP. Additionally, the sensor's performance is enhanced by doping it with gallium (Ga) and indium (In) metals to investigate the sensing and trapping capabilities of DDVP molecules. The detection of DDVP is carefully examined using first-principles density functional theory (DFT) at the Def2svp/

SUBMITTER: Akpe MA 

PROVIDER: S-EPMC10307842 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature