Valentina CantatoreChalmers University of Technology, Sweden
Valentina Cantatore holds a BSc and MSc in Chemistry and a PhD in Theoretical and Computational Chemistry, all of them earned at University of Pisa (Italy). From 2013 to 2014 she has been postdoctoral researcher at University of Eastern Piedmont (Italy). She is currently working as postdoctoral research fellow at Chalmers University of Technology of Gothenburg (Sweden). The main focus of her research is to use computational chemistry tools (ab initio, DFT and Molecular Dynamics methods) to study graphene-based materials. In particular, she studies the possible functionalization that could be obtained adsorbing atoms or molecules on dopedgraphene. The computational approach, that utilizes universal qualitative properties of supercell calculations employing periodic boundary conditions, is motivated by a “socket-plug mechanism”, a chemical strategy to realize a subset of the unique properties of graphene.
Title：Multi-Purpose Functionalization of Boron Doped Graphene
SymposiumB27 Multiscale Simulation
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Abstract
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.
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