Regioselectivity in lysine modified graphene surface

Pankaj Kumar, Roberto Flores-Moreno, Gururaj Kudur Jayaprakash

a. Quantum Electrochemistry group, School of Advanced Chemical Sciences, Shoolini University Bajol, Himachal Pradesh 173229, India
b. Departamento de Quı´mica, Centro Universitario de Ciencias Exactas e Ingenierı´as, Universidad Guadalajara, Blvd. Marcelino Garcı´a Barraga´n 1421, Guadalajara Jal., C.P. 44430, Mexico

Locating electron transfer (ET) sites on the carbon surface is very important for electrode modification in sensing applications. The active electron transfer (ET) sites on the carbon/ graphene surface can be improved by doping, the addition of redox transfer mediators like ferrocene, amino acids, and surfactants. We have used analytical Fukui functions based on density functional theory to locate the active ET sites on the modified carbon surface. Modifiers present on the carbon surface acts like ET mediators and improve the carbon materials sensing properties. Our results prove that heteroatoms present on the mediator (lysine) act as oxidation and reduction centers, respectively. Therefore, conceptual DFT models are helpful to predict ET active sites on the graphene surface.