Department of Chemistry
Division of Energy and Materials
Phone: +46 31 772 2860
Office: 6053 in Forskarhus 1
We describe and utilize the Lewis acid-base socket-plug strategy to
model the attachment of functional groups to the boron doped graphene. We apply this strategy to open up for possible applications of boron doped graphene in solution (complexation), as coating for heterogeneous catalysis, for atmospheric corrosion prevention, for quantum devices and for biosensors. Currently, we collaborate in the development of highly specific bio-sensors for non-invasive monitoring of chronic disease, for early detection of disease (with I. Mijakovic, Biology Department at Chalmers) and detection of environmental pollution. Our approach utilizes theoretical modelling for the development of comprehensive concepts arriving at blue prints for the engineering of solutions in collaboration with experiments. Use is made of the remarkable fundamental properties of boron doped graphene offering platform for Lewis acid/base dative bonding for enhancing the selectivity of molecular adsorption, and related electronic pseudogap instability for sensing.
Wave function based Quantum Chemistry (WQC) and Density Functional Theory (DFT) allow for modelling, development of descriptors, and predict properties (structure, chemical reactivity, spectroscopy etc) of molecules and materials. These atomistic ab initio approaches are complemented by “toy models” based on e.g. Hückel theory for making conceptual phenomenological connections.
Focus of future research:
- Develop functional groups for modified bio-receptors, tuned to act Lewis bases towards boron doped graphene for sensing by binding
- Explore graphene functionalization employing e.g. Bovin Serum Albumin (BSA) coating for biosensor applications.
- Coating of metal nanoparticles for molecular detection with Surface Plasmon Resonance (with Christoph Langhammer, Physics Department at Chalmers).
- Coating of metallic surfaces for atmospheric corrosion prevention.
- Explore emerging physical properties of hetero-structures composed of boron-doped graphene on inorganic quasi-2D supports.
Highlights of previous research:
- Possible Socket-Plug Standard Connection for Functionalized Graphene – Validation by DFT, CARBON, 104, 40-46 (2016).
- Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene. J. Chem. Phys, 144, 151101 (2016)
- Towards multifunctional coating in the boron-doped graphene/copper system, CARBON, 115, p.375 (2017).
- Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene, Conden. Material, 2, 34 (2017).
- Modeling a novel graphene based selective bio-sensor for glucose, submitted.