Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study

Herein, we aim to explore the efficiency of graphene in scavenging the carcinogenic methane diazonium ions (CH3N2+) which are capable of methylating DNA and other biomolecules readily. Therefore, methylation of graphene (pristine and S-doped) by CH3N2+ was investigated theoretically using density functional theory. Our calculations show that graphene (both pristine and S-doped) can be readily methylated by CH3N2+. However, as S-doped graphene exhibited better reactivity than pristine graphene, we believe that the former would act as a better scavenger for CH3N2+ than the latter one.