High quality low-dimensional carbon materials, such as carbon nanotube and graphene, is highly desired for both fundamental research and their industrial applications. While their controllable synthesis has been a great challenge due to the extremely large number of combinations of experimental parameters and the lack of understanding of the growth mechanism. Using the first-principles theoretical calculations, we systematically explored the growth mechanism of carbon nanotube and graphene and have successfully revealed (i) the kinetics of carbon nanotube growth, including the type dependent growth rate and the defect healing; (ii) the fundamental understanding of graphene nucleation, growth kinetics on the catalyst surface and the epitaxy growth. Based on our theoretical results, the routes towards the controllable synthesis of the desired carbon materials are proposed and achieved via experimental collaborations.
Qinghong Yuan is a young scientist in the theoretical study and computational modeling of low-dimensional nanomaterials. She received her Ph. D from the Chinese University of Hong Kong in 2010. After that, she worked in Hong Kong Polytechnic University as a postdoctoral researcher for three years and now, she is a full professor in East China Normal University. Her research interest focuses on theoretical study of low-dimensional nanomaterials, including the mechanism of chemical vapour deposition (CVD) growth of graphene and carbon nanotubes, theoretical design of new carbon nanomaterials, and catalysis. Her research, sponsored by the National Science Foundation, Shanghai Science and Technology Commission, Chinese Academy of Science, and East China Normal University etc, resulted in over 30 peer-reviewed papers in SCI journals, resulted in over 30 peer-reviewed papers in high impact journals, including ~ 15 in Nat. Mater., Nat. Commun., J. Am. Chem. Soc., Phys. Rev. Lett., Adv. Mater., Angew. Chem. Int. Edit., ACS Nano, and Adv. Funct. Mater.
Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai