报告题目Title：Computational Materials Design via Electronic Structure Engineering 电子结构工程计算材料设计
报 告 人Speaker：Aijun Du, School of Chemistry, Physics and Mechanical Engineering at Queensland University of Technology (QUT), Australia 澳大利亚昆士兰科技大学
报告时间Time：2016年10月31日（周一）14:00
报告地点Venue：校本部E106会议室，上海大学量子与分子结构国际中心SHU ICQMS
Abstract: Materials properties are in principle determined by electronic structure. With the development of computer hardware and algorithm, now we can calculate electronic structure for a given material up to thousands atoms. It is well-known that introducing defect, strain, interface and doping in nanoscale materials will greatly modulate materials electronics functionality, thus allow us to tune materials properties. Our current research mainly focuses on computational design of nanosale materials for energy and electronic application in collaboration with experiment. In this talk, I will present our recent research progress on engineering materials properties via electronic structure engineering. Particular focus will be given on (i) how mechanical strain will modulate hydrogen evolution reaction activity, band gap and topological phase transition [1-3]; (ii) how van der Waals hetero-interface modify materials’ optical properties, chemical reaction, stability and charge separation[4-5]; (iii) how single atom doping help to convert carbon dioxide into alternative fuel cell [6] and H atom saturation turn Boron nansoheet into Dirac material [7] and surface O-termination on 2D Mxenes is functioning as catalytic active site for hydrogen evolution reaction; (iv) how defective boron nitride sheet become magnetics and halfmetallic [8] and defective graphene can actually act as catalytic active sites for enhancing electrochemical reaction [9].
[1] G. Gao, Y. Jiao, F. Ma, Y. Jiao, E.R. Waclawik and A Du, J. Catalysis, 332 (2015) 149.
[2] F. Ma, Y.L. Jiao, G. Gao, Y.T. Gu, A. Bilic, S. Sanvito and A Du, Appl. Mater. & Interface, 8 (2016) 25667.
[3] F. Ma, Y.L. Jiao, G. Gao, Y.T. Gu, A. Bilic, Z.F. Chen and A Du, Nanoscale, 8 (2016) 4969.
[4] a) A Du et al., J. Amer. Chem. Soc. 134 (2012) 4393; b) A Du, WIRES - Comput. Mol. Sci. 6 (2016) 551.
[5] a) Y Zheng et al. Nature Communications, 5 (2014) 3783; b) Y. L. Jiao and A Du et al., RSC Adv. 5 (2015) 82346.
[6] G. Gao, Y. Jiao, E.R. Waclawik and A Du, J. Amer. Chem. Soc. 138 (2016) 6292.
[7] Y.L. Jiao, F. Ma, J. Bell, A. Bilic and A Du, Angewandte Chemie, 128 (2016) 10448.
[8] A. Du et al, J. Amer. Chem. Soc. 131 (2009) 17354.
[10] Y. Jia, L.Z. Zhang, A Du, G.P. Gao, J. Chen, X.C. Yan, X.D. Yao, Adv. Mater., 2016, DOI: 10.1002/adma.201602912.
