ACCELERATED DISCOVERY OF DECHLORINATION CATALYSTS: A STUDY OF MXENES VIA COMPUTATIONAL SCREENING

Abstract

Chlorinated hydrocarbons are persistent environmental pollutants with severe health impacts, prompting the need for efficient and scalable remediation strategies. MXenes, a class of two-dimensional materials with tunable surface chemistries, show promise as catalytic agents for pollutant degradation. In this study, density functional theory (DFT) is employed to investigate the adsorption and dechlorination of trichloroethylene (TCE) on variously terminated MXenes. The results indicate that Ti₂C(OH)₂ and V₂C(OH)₂ enable spontaneous TCE dechlorination with low reaction barriers (<1 eV). Notably, even a partial substitution (17%) of –O terminations by –OH on non-defected Ti₂CO₂ leads to efficient dechlorination, yielding dichloroethylene and HCl. MXenes with single terminal vacancies further enhance catalytic activity, exhibiting barriers as low as 0.1 eV. Additionally, other chlorinated pollutants such as lindane and DDT also undergo spontaneous dechlorination on pristine Ti₂C(OH)₂, demonstrating the broader applicability of MXenes. These findings underscore the potential of MXenes as efficient and versatile catalysts for the degradation of chlorinated hydrocarbons, providing valuable mechanistic insights for their practical deployment in environmental remediation