First-Principles Simulations of Electronic Transport and Electrocatalysis of 2D Materials
Liu Yuanyuan
Department of Mechanical Engineering and Texas Materials Institute
The University of Texas at Austin
EXTENDED ABSTRACT: Computational methods based on quantum mechanics (first principles) are powerful tools to obtain atomic-level understanding of materials and processes. Here I will show two examples, where we develop and apply first-principles methods to understand (1) why 2D semiconductors generally have low electron mobility [1,2,3], and (2) the active site structure and kinetic mechanism of single metal atom embedded in graphene for electrochemical CO2 reduction and oxygen reduction [4,5,6].
REFERENCES
[1] L. Cheng, C. Zhang, Y. Liu*, Phys. Rev. Lett., 2020, 125, 177701
[2] L. Cheng, C. Zhang, Y. Liu*, J. Am. Chem. Soc., 2019, 141, 16296
[3] L. Cheng and Y. Liu*, J. Am. Chem. Soc., 2018, 140, 17895-17900
[4] X. Zhao, Y. Liu*, J. Am. Chem. Soc. 2021, 143, 25, 9423
[5] X. Zhao, Y. Liu*, J. Am. Chem. Soc. 2020, 142, 5773
[6] D. Kim, J. Shi, and Y. Liu*, J. Am. Chem. Soc., 2018, 140, 9127-9131
Yuanyue Liu is currently an assistant professor at Department of Mechanical Engineering and Texas Materials Institute at University of Texas at Austin. He received B.S. degree from University of Science and Technology of China (USTC) in 2008, and Ph.D. from Rice University in 2014. He did postdoc studies at National Renewable Energy Laboratory (NREL) and California Institute of Technology, and then joined UT in Fall 2017. His research focuses on developing and applying atomistic simulation methods to study electronic and energy materials. He has been cited > 12,000 times.