Yufeng Zhao

Senior Scientist I

Photo of Yufeng Zhao
(303) 384-6665
At NREL Since: 

Dr. Zhao graduated from the physics department of Harbin University of Science & Technology and earned his Ph.D. degree from Peking University in 1998. After two years at the Institute of Physics, Chinese Academy of Sciences, Yufeng went on to study one-dimensional materials, including carbon nanotubes and silicon nanowires, at Rice University. He has a background in laser physics and condensed matter physics and experience in the following numerical techniques of computer simulations: tight-binding molecular dynamics, Gaussian, and plane-wave pseudopotentials. Yufeng joined the Computational Materials Science Team at NREL as a research associate in August 2003. He is currently working on theory of hydrogen storage, computational design of materials for lithium ion batteries, novel nanostructures, including semiconductor quantum dots and wires, organometallic nanotubes and nanocages.

Research Interests 

  • Materials for high-capacity metal ion batteries.
  • Catalytic properties of nanoparticles of transition metals or transition-metal oxides.
  • Hydrogen storage in novel organometallic nanostructures.
  • Semiconductor nanostructures.

Selected Publications 

  1. Zhao, Y.; Ban, C.; Xu, Q.; Wei, S.-H.; Dillon, A. C. (2011). "Charge-Driven Structural Transformation and Valence Versatility of Boron Sheets in Magnesium Borides." Phys. Rev. B. (83); p. 35406.
  2. Zhao, Y.; Lusk, M. T.; Dillon, A. C.; Heben, M. J.; Zhang, S. B. (2008). "Boron-Based Organometallic Nanostructures: Hydrogen Storage Properties and Structure Stability." Nano Letters (8); p. 157.
  3. Zhao, Y.; Dillon, A. C.; Kim, Y.-H.; Heben, M. J.; Zhang, S. B. (2006). "Self-catalyzed Hydrogenation and Dihydrogen Adsorption on Titanium Carbide Nanoparticles." Chem. Phys. Lett. (425); p. 273.
  4. Zhao, Y.; Kim, Y.-H.; Dillon, A. C.; Heben, M. J.; Zhang, S. B. (2005). "Hydrogen Storage in Novel Organometallic Buckyballs." Phys. Rev. Lett. (94); p. 155504.
  5. Zhao, Y.; Kim, Y.-H.; Du, M.-H.; Zhang, S. B. (2012). "First-Principles Prediction of Icosahedral Quantum Dots for Tetravalent Semiconductors." Physical Review Focus (14); p. Story 1.

NREL Publications 

View NREL Publications for this staff member.