Nanoscale materials are difficult to manipulate and characterize experimentally because of their tiny size, which raises the conundrum of how to proceed forward quickly with exploration and subsequently design of properties. In principle, the material properties are completely determined by its electronic structure. Now ab initio calculations are able to realistically address fundamental questions of structure,stability, adsorption, molecular transformations, chemical reaction and electronic properties in nanoscale materials, facilitating the material design process by shedding light “from the bottom up”.This provides a powerful complement to experimental synthesis and characterization, allowing us to envisage new ways of designing and exploiting electronic functionality in novel materials.
My research aims to provide in-depth understanding of material properties at atomic/molecular level and develop novel strategies to manipulate the electronic structure of nanomaterials through advanced theoretical modelling in close interaction with the active experimental program. In this talk, I will present our key research findings in recent years to show how theoretical modelling can contribute to the rational design of nanoscale materials with potential applications in hydrogen storage , fuel cell , hydrogen purification , photovoltaic and photocatalysis , CO2 capture and storage [4a], gas separation [4b] and nanoelectronics  etc.
 a) J. Am. Chem. Soc., 129 (2007) 10201; b) J. Amer. Chem. Soc. 132 (2010) 2876.
 a) J. Amer. Chem. Soc., 133 (2011) 20116; b) Chemical Communications, 47 (2011) 11843.
 a) J. Phys. Chem. Letts, 2 (2011) 894; b) J. Amer. Chem. Soc., 134 (2012) 4393.
 a) J. Am. Chem. Soc., 135 (2013) 8246; b) ChemSumChem, (2013), in press.
 a) Nano Letters 7 (2007) 3349; b) J. Amer. Chem. Soc. 131 (2009) 17354; c) J. Amer. Chem. Soc. 131 (2009) 1682; d) Phys. Rev. Letts.,108 ( 2012) 197207.
Dr Aijun Du received his PhD in July 2002 at Fudan University of China. He had worked in Australian Institute for Bioengineering and Nanotechnology at University of Queensland for 7 years. In 2011, he was awarded both Australian Research Council both Future fellowship and Queen Elizabeth fellowship. Most recently, he moved to Queensland of University of Technology as an associate professor. His research lies at the interface of chemistry, physics and engineering, focusing on the development of innovative nanomaterials for clean energy, environmental science and nanoelectronics applications via advanced theoretical modeling.