▎ 摘　　要

Alanine (AL) has been used as a electrode modifier to alter the carbon paste interface for sensing applications. Unfortunately, still, electron transfer (ET) properties of AL modified graphene (GR) interface are not known. Density Functional Theory (DFT) based GR interface will help to know the molecular view of interface. In the current article AL modified GR interface modeled using DFT-based frontier molecular orbital (FMO) theory and analytical Fukui functions. At the AL modified GR interface, the N atom of AL acts like an additional electron donor site, and a carboxylic acid, methyl, and amine group act like a reduction center.