The forefront of research on graphene has moved from the study of properties of the pristine material to the synthesis and investigations of chemically modified systems including doped graphene. 

In fact, the introduction of selected dopants into the honeycomb lattice allows tuning the physical-chemical properties of the materials. Control of properties like electron conduction, chemical reactivity (catalytic activity [1], gas sensing [2]) and optical response becomes possible and advanced functionalization is envisaged. 

In this context boron doped graphene (BG), a p-type conductor, represents not only an important platform for the development of graphene-based electronics but also for advanced applications like sensors for different kinds of molecules (including biological molecules) [3], reinforced polymeric materials and metal-free catalysts [4-5].To this end and most importantly, today boron and nitrogen doped graphene including as well as co-doping is commercially available. 

Our on-going work is focused at exploring, through DFT and ab-initio calculations, the potential usefulness of BG for multi-functional reinforcement in polymer blends, photo-electro-catalysis, bio-sensor applications, and nano-technology. Building on the Lewis acid property of boron doped graphene to incoming Lewis bases[6] (“socket-plug” mechanism), a chemical strategy to realize a subset of the unique properties of graphene is offered. Free-standing as well as supported BG are addressed and detailed chemical insights emerge including chemo-mechanical properties. Moreover, the asymmetry of B and N doping is systematically explored for extending the range of applications and achieving improved functionalization and selectivity.

Figure 1. Socket-Plug mechanism of free-standing BG (left) and supported BG on Cu(111) (right) with two different incoming Lewis bases: alanine (left) and pyridine (right). 

The forefront of research on graphene has moved from the study of properties of the pristine material to the synthesis and investigations of chemically modified systems including doped graphene. 

In fact, the introduction of selected dopants into the honeycomb lattice allows tuning the physical-chemical properties of the materials. Control of properties like electron conduction, chemical reactivity (catalytic activity [1], gas sensing [2]) and optical response becomes possible and advanced functionalization is envisaged. 

In this context boron doped graphene (BG), a p-type conductor, represents not only an important platform for the development of graphene-based electronics but also for advanced applications like sensors for different kinds of molecules (including biological molecules) [3], reinforced polymeric materials and metal-free catalysts [4-5].To this end and most importantly, today boron and nitrogen doped graphene including as well as co-doping is commercially available. 

Our on-going work is focused at exploring, through DFT and ab-initio calculations, the potential usefulness of BG for multi-functional reinforcement in polymer blends, photo-electro-catalysis, bio-sensor applications, and nano-technology. Building on the Lewis acid property of boron doped graphene to incoming Lewis bases[6] (“socket-plug” mechanism), a chemical strategy to realize a subset of the unique properties of graphene is offered. Free-standing as well as supported BG are addressed and detailed chemical insights emerge including chemo-mechanical properties. Moreover, the asymmetry of B and N doping is systematically explored for extending the range of applications and achieving improved functionalization and selectivity.

Figure 1. Socket-Plug mechanism of free-standing BG (left) and supported BG on Cu(111) (right) with two different incoming Lewis bases: alanine (left) and pyridine (right).