理学院数理讲坛（2014年第一讲）
题目：Nanomaterials for Energy, Electronics and Environmental Applications: Contribution from Theoretical Modelling toward Rational Design；
报告人：杜爱军教授（澳大利亚昆士兰科技大学）
时间：2014年1月7日上午10:00
地点：北楼116会议室；
摘要：
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. First-principles 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”. 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 [1], fuel cell [2a], hydrogen purification [2b], photocatalysis [3], CO2 capture and storage [4] and nanoelectronics [5] etc.
References:
[1] a) J. Am. Chem. Soc., 129 (2007) 10201; b) J. Amer. Chem. Soc. 132 (2010) 2876.
[2] a) J. Amer. Chem. Soc., 133 (2011) 20116; b) Chemical Communications, 47 (2011) 11843.
[3] a) J. Phys. Chem. Letts, 2 (2011) 894; b) J. Amer. Chem. Soc., 134 (2012) 4393.
[4] a) J. Am. Chem. Soc., 135 (2013) 8246; b) ChemSusChem, (2013), in press.
[5] 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.
Bio: A/Prof Aijun Du received PhD in 2002 from Fudan University. He is currently working at Queensland of
University of Technology, Australia. He was awarded both Australian Research Council Queen Elizabeth II
Fellowship and Future Fellowship and has attracted research funding in excess of $2 million. Since 2001, He has
published 85 refereed journal papers including Nano Letters, Physical Review Letters, Journal of the American
Chemical Society and Advanced Functional Materials (Over 1500 citations with H-index of 24). 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 modelling
approaches.