Thermodynamics and kinetics in hydrogen storage reactions
Education: B.S. in Physics, Peking University, 2009.
Y. L. Wang, Y. S. Zhang, and C. Wolverton (2013) First-principles studies of phase stability and crystal structures in Li-Zn mixed-metal borohydrides, Phys. Rev. B. 88, 024119 http://prb.aps.org/abstract/PRB/v88/i2/e024119
Y. S. Zhang, Y. L. Wang, K. Michel, and C. Wolverton (2012), First-principles insight into the degeneracy of ground state LiBH4 structures, Phys. Rev. B 86, 094111 http://prb.aps.org/abstract/PRB/v86/i9/e094111
Xuenian Chen, Yongsheng Zhang, Yongli Wang, Wei Zhou, Douglas A. Knight, Teshome B. Yisgedu, Zhenguo Huang, Hima K. Lingam, Beau Billet, Terrence J. Udovic, Gibert M. Brown, Sheldon G. Shore, C. Wolverton, and Ji-Cheng Zhao (2012) Structure determination of an amorphous compound AlB4H11, Chem. Sci. 3, 3183 http://pubs.rsc.org/en/Content/ArticleLanding/2012/SC/c2sc21100a#!divAbstract
Y. C. Lin, Y. L. Wang, Y. Liu, and T. M. Hong (2008) Crumpling under an ambient pressure, Phys. Rev. Lett. 101, 125504
The commercialization of hydrogen-fueled vehicles requires viable materials that can store large amounts of hydrogen at ambient temperature with fast charging/discharging kinetics. Currently available materials have found limited applicability due to various drawbacks. For instance, M(BH4)n with a single cation Mn+ , barely has acceptable decomposition temperature due to either strong or weak covalent and ionic bonds. It is unknown to us whether the development of MM’(BH4)m with double-cation (or multi-cation) is expected to be useful to precisely adjust decomposition temperature for hydrogen storage applications. My current research interests focus on the double-cation borohydrides, investigating the structures and decomposition pathways of these complex hydrides. Besides DFT, PEGS and GCLP are the helpful computational method in probing this problem. Prototype electrostatic ground state structures were generated using the PEGS code [E. H. Majzoub and V. Ozoliņš, PRB, 77, 104115(2008)]. Our group also thanks E. Majzoub and V. Ozoliņš for providing the PEGS code