Adsorption of HOOO. radical on pristine and doped graphene-a first-principles study

It is believed that HOOO. radicals play a key role in atmospheric and environmental chemistry as well as in biological oxidation reactions. In the present contribution, we aim to understand the ability of graphene to scavenge HOOO. radicals by studying the adsorption of HOOO. radical on the pristine and doped (B-doped, N-doped and (B,N)-codoped) graphene using density functional theory (DFT) calculations. It is found that mechanisms of adsorption of HOOO. radical on the pristine and N-doped graphene involve physisorption whereas those on the B-doped and (B,N)-codoped graphene involve chemisorption. The interaction between the pristine graphene and HOOO. radical is found to be weaker than that between doped graphene and HOOO. radical. Our calculations demonstrate that both the pristine and doped-graphene studied here can scavenge the HOOO. radicals. However, the B- and N-doped graphene can do this job more effectively.