▎ 摘　　要

Modeling of electrode surface is interesting and important in electroanalysis for understanding their quantum electrochemical properties. We have modeled the TX-100 modified graphene surface to understand its interface Electrochemistry. Frontier molecular orbital (FMO) theory and analytical Fukui functions are applied to locate the electron transfer sites on the modified graphene surface. On the TX100 modified graphene surface, the phenyl ring of TX-100 acts as an additional electron transfer site. Therefore, TX-100 modified graphene surface shows increased charge transfer reactions. Our results are in good agreement with the previous experimental interpretations. Additionally, we have also located charge transfer sites of the ideal graphene and our results suggests that, terminal carbon atoms of the ideal graphene are more favorable for the redox electron transfer reactions. (C) 2017 Elsevier Ltd. All rights reserved.