Computational Material Design of Two Dimensional Materials and Their Energy Applications
Two-dimensional materials have attracted attention from both fundamental aspects and application. In this work, we will present some of our recent effort to using first-principles based computational tools to design two-dimensional materials for energy applications. We have explored new possible ionic two dimensional materials and discover some that have not been synthesized yet1. Furthermore, their potential applications to adsorption of Li (for battery and hydrogen storage)2 and hydrogen evolution reactions3 are also examined.
1.Chung-Huai Chang, Xiaofeng Fan, Shi-Hsin Lin, J-L Kuo, Phys. Rev. B, 88, 195420 (2013)
2.S-H Lin, and J-L Kuo, Phys. Chem. Chem. Phys., 16, 20763 (2014)
3.Yun-Wen Chen, Yaojun Du, and J-L Kuo, J. Phys. Chem. C, 118, 20383 (2014)
4.D. B. Putungan, S-H Lin, and J-L Kuo, Phys. Chem. Chem. Phys., 17, 11367 (2015)