报告题目：Computational Discovery and Design of Novel Materials for Energy and Electronics Applications

报 告 人：Aijun Du

　　　　  Queensland University of Technology

报告时间：2019年3月21日（星期四）下午14:00

报告地点：前卫南区唐敖庆楼C区603报告厅

报告摘要：

Significant research progress in the field of 2D materials has been made in recent years following the discovery of graphene. Such materials at reduced dimension possesses well-known quantum confinement, which have significant impact on materials’ electronic structure and catalysis properties. My recent research aims to provide in‐depth understanding of material properties at atomic/molecular level and develop novel strategies to manipulate electronic structure of novel materials through computational physics/chemistry. These include (i) predicting novel 2D boron hydride nanosheets with Dirac cone band using CALYPSO and our theoretical work was further verified in most recent experiment; (ii) predicting a number of novel symmetry-protected Dirac half metallic materials for potential spintronics applications; (iii) predicting 2D MXene as an efficient catalyst for hydrogen evolution reaction which was proved by experiment; (iv) predicting novel single atom decorated porous carbon nitride for carbon dioxide conversion.

举办单位：36365线路检测中心

　　　　　超硬材料国家重点实验室

　　　　　计算物理方法与软件创新中心

　　　　　吉林省物理学会