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  • [May 31, 2018]

    First-Principles study of novel energy materials

  • Speaker:
    Xu Zhang
    Date:
    Thursday, May 31, 2018
    Time:
    10:30-12:00am
    Location:
    Room 210, COE Building No.1
    Host:
    Shaojun Guo
  • Abstract
  • Energy materials are at the heart of various renewable energy technologies that are revolutionizing our future. I will touch upon two renewable energy applications where the fundamental understanding of novel materials from first-principles is of crucial importance. In the area of photovoltaics, we have developed a large-scale time dependent density functional theory which can predict electronic excitations from first-principles. Using this method, we have studied the fundamental physical problems underlying photoexcitation in organohalide perovskites. Next, I will present a computational strategy to rapid screen and design novel catalysts for fuel cell applications. We have developed a multiscale method to predict catalytic activity of core/shell nanoparticles for oxygen reduction reaction.
  • Biography
  • Dr. Xu Zhang is now an assistant Professor in California State University Northridge (He also obtained his Postdoc degree there). He received his PhD degree from Tsinghua University. He focuses on first-principles modeling and design of novel materials in the fields of photovoltaics, plasmonics, catalysis and mechanics for energy and mechanical applications. He has developed multiscale quantum mechanics/molecular mechanics method and large-scale time dependent density functional theory method to study both the ground state and excited state phenomena in materials science.