Tuning the activation of O2 on Pt single-atom catalyst using external-electric field: A first-principles study

O2 activation has attracted cumulative interest in various applications. We used a first-principles calculation to investigate the effect of the external-electric field (EEF) on the activation of O2 on graphene supporting Pt singleatom (Pt/Graphene). Our result indicates that increasing the EEF enhance the initiation of O2 on Pt/Graphene. Charge-transfer from the surface to the adsorbed O2 play a significant role in the activation of O2 on Pt/Graphene, resulting in the formation of peroxide-anion (O22- ). Our in-depth and systematic electronic structure analysis reveals the internal physical mechanism of the activation of O2 tuned by EEF in the atomic and electronic level. This work provides fundamental understanding to the surface chemistry of Pt/Graphene and designing new graphene-based single-atom catalyst (SAC).