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Herein, we aim to explore the efficiency of graphene in scavenging the carcinogenic methane diazonium ions (CH 3 N 2+ ) which are capable of methylating DNA and other biomolecules readily. Therefore, methylation of graphene (pristine and S-doped) by CH 3 N 2+  was investigated theoretically using density functional theory. Our calculations show that graphene (both pristine and S-doped) can be readily methylated by CH 3 N 2+ . However, as S-doped graphene exhibited better reactivity than pristine graphene, we believe that the former would act as a better scavenger for CH 3 N 2+  than the latter one.

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