Nanochemistry Research Institute
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Curtin Nanochemistry Research Institute

The research of the group centres around solving problems through the application of theoretical methods and computer simulation. Below is a selection of application areas in which we are involved:

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Catalysis

Zeolites are aluminosilicate materials that have porous channels of a similar size to small hydrocarbon molecules. They are also acidic and so perform shape & size selective catalysis. We have studied how methanol reacts to form dimethyl ether as a precursor to its conversion to gasoline.

Hydrogen storage materials

Hydrogen is arguably the cleanest fuel possible since when it burns it only produces water. However, for it to be useful it must be stored in a safe form with a high energy density. We are currently investigating different solids as possible hydrogen storage mediums, including carbon nanotubes.

Proton-conducting oxide fuel cells

Hydrogen selective membranes can be used for hydrogen purification, sensing, and in fuel cells for extracting the energy produced when it reacts with oxygen to yield water. Oxide materials, based on the perovskite structure, are being studied to examine the mechanism of proton diffusion.

Battery materials

Lithium batteries are widely used in technological applications. Here a transition metal oxide is usually employed as the cathode and relies on the reversible intercalation of lithium into the structure. Electronic structure methods are being used to understand where the electron from the lithium goes and how the cell voltage & other properties are affected by the composition of the oxide material.

Quantum dots

When the size of semiconductor or metal particles is reduced to the nanoscale their properties, such as colour, begin to change. As the size becomes small, the electrons begin to experience so-called quantum confinement, leading to what are known as quantum dots. In order to harness these dots for applications it is necessary to be able to produce regular arrays of uniform size. Our research is exploring different means of encapsulating semiconducting particles of lead sulphide, such as using silica frameworks.

Morphology of molecular crystalline materials

The morphology of a crystal is the shape with which it grows and is of considerable importance in the preparation of pharmaceuticals. This property is determined by either the thermodynamics of the surface energy or the kinetics of surface growth. Both of these are influenced by the nature of the solution in contact with the surface. We are working on efficient methods for predicting the morphology of molecular crystalline materials as a function of solvent.

Minerals speciation and phase stability

One of the key steps in the extraction of aluminium is the Bayer process, during which aluminium hydroxide crystallises from a highly caustic and concentrated solution. The challenge is determine what anionic species of aluminium are present and how they come together to form the solid phase that precipitates. Accelerating this process would lead to major benefits for the alumina industry. Through computer simulation methods it is possible to gain insights into the amorphous structure of a Bayer liquor.

Surface science

Surfaces are often the most important region of a material, since this is where they interact with the other substances. This is important in catalysis, electronic devices, gas sensing and the ageing of minerals, to mention just a few areas. As one example, we have studied the dominant surface of calcium carbonate - the main consistuent of limestone. Here computer simulation predicts that the surface undergoes a reconstruction - a fact that explains earlier experimental observations.

Electronic structure of complex systems

Calculating the electronic structure of large molecules or solids is a highly demanding computational task. However, new methods that allow the cost of the calculation to increase linearly with the number of atoms, instead of the usual cubic or higher scaling, make it possible to study the properties of small biomolecules containing several hundred atoms.