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 carbon dioxide in the atmosphere and which is continuing to be produced is a major environmental concern.  Although carbon dioxide 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 carbon dioxidecapture and release.

We are also carrying out various studies on the capture and production of hydrogen, 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 hydrogen.

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.

Images showing the change in charge density of the 2D material, graphdiyne in the presence of 1, 3 and 7 sodium atoms.  Graphdiyne, a carbon material, has sufficiently large pores to accommodate sodium atoms for potential use as an electrode in sodium ion rechargeable batteries.  Red represents regions that become more positively charged, and blue regions are more negatively charged.
Images showing the change in charge density of the 2D material, graphdiyne in the presence of 1, 3 and 7 sodium atoms.  Graphdiyne, a carbon material, has sufficiently large pores to accommodate sodium atoms for potential use as an electrode in sodium ion rechargeable batteries.  Red represents regions that become more positively charged, and blue regions are more negatively charged.

Research Group

Bernhardt Group

Keywords

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

Available Student Projects

Functionalized Materials for Clean Energy Storage

Enhancement of the Performance of Rechargeable Batteries by Proposing New Materials

Computational Studies of the Interaction of Carbon Dioxide with Titania Nanoparticles on Graphene

Materials for Hydrogen Storage

 

 

 

 

Project members

Project Lead

Professor Debra Bernhardt

Senior Group Leader
Bernhardt Group
CTCMS Director
AIBN Deputy Director (Research)

Researcher Involved

Dr Marlies Hankel

Senior Research Fellow
Bernhardt Group

Dr Tanveer Hussain

UQ Postdoctoral Research Fellow
Bernhardt Group

Julia Melisande Fischer

PhD Student
Bernhardt Group

Amir H Farokh Niaei

PhD Student
Bernhardt Group