Computational model
Computational model

Project keywords

Nanomaterials, Materials, Manufacturing, Energy, Sustainability, Computational Materials Science, Computational Quantum Chemistry, Carbon dioxide sequestration, Composite Materials, Hydrogen Storage and production, Lithium ion batteries

Project summary

Development of new materials drives innovative developments for a wide range of applications. Computational chemistry can provide an efficient means of testing new materials, as well as enabling an understanding of the fundamental science that underlies the processes being studied.  We are currently particularly interested in using computational atomic level calculations to assist in the development of new materials for clean energy technologies, with projects on carbon capture and release, hydrogen storage and production and new materials for battery technologies such as lithium ion batteries.

The level of CO2 in the atmosphere and which is continuing to be produced is a major environmental concern.  Although CO2 can be effectively captured on various materials, the ability to then release it from those materials for processing or storage is problematic.  Our recent work has demonstrated that by changing the charge on a BN nanomaterials, carbon dioxide can be adsorbed and released. This approach might be useful for other materials and provides an alternative approach to CO2 capture and release.

We are also carrying out various studies on the capture and production of H2, due to it potential as a clean fuel. Carbon materials and nanoparticles bonded to carbon materials have been shown to provide a catalytic effect for the enhancement of hydrogen evolution. These studies have involved density function al theory calculations of the nanoparticles on the surfaces, as well as explored potential reaction pathways for the release of H2.

Calculations on diffusion of lithium in lithium ion batteries have also been directed to the identification of novel new materials for better performance of these batteries.

Project contacts

Lead investigator Professor Debra Bernhardt
Research group Bernhardt Group
Contact email

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