Abstract: “Modern wastewater treatment procedure often results in the creation of halogenated methanes and other disinfection byproducts (DBP). Many of these, namely chloroform and dichloromethane, are known carcinogens, and their removal from municipal water supply is paramount to public safety. Many techniques have been developed to combat this issue, such as the widespread use of activated carbon as an adsorbent. This method is effective, but the nature of the adsorptive interaction is largely understudied. In this study, the adsorption of all chlorine, bromine, and iodine derivatives of methane to a model graphenic structure, circumcoronene, are studied relative to unaltered methane. This adsorption was studied computationally, considering potential starting and final conformers to approximate realistic adsorption at standard temperature.”

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