Chlordecone adsorption on functionalized activated carbons: Computational chemistry as a tool for understanding the adsorption process

Abstract

Chlordecone (CLD) has been used as a pesticide for a long time to control the proliferation of various insects in tropical countries like the French West Indies. CLD was included in 2009 in the list of persistent organic pollutants (POPs) by the Stockholm Convention, prohibiting its production and use worldwide. Thus, its removal from water and soils is a sanitary emergency. With the purpose of limiting impregnation of the population by chlordecone in Martinique and Guadeloupe, since 1999 production and drinking water purification installations have been equipped with activated carbon filters without much knowledge on the adsorption mechanism of these pollutants on activated carbons (AC) surface. This article reviews the available information about how functionalized activated carbons can be used for improving the decontamination of polluted with CLD waters. The recent computational investigations about the CLD interactions with functionalized AC by molecular modeling are well-reviewed, considering geometrical and energetic features with the purpose of better understand the adsorption process. Finally, some aspects, trends, and perspectives on using computational tools for understanding the adsorption of CLD on AC and designing more efficient AC are also discussed.