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Nannan Shan

Postdoctoral Appointee


Nannan Shan earned her Ph.D. degree in Chemical Engineering from the Kansas State University in 2019. She devotes her research passion in utilizing the first-principles-based approaches, i.e. density functional theory, ab initio molecular dynamics and microkinetic modeling, to accelerate the functional materials discovery and innovation in the fields of surface science, catalysis and energy production. At Argonne, Dr. Shan is a postdoc member of Molecular Materials Group under the supervision of Dr. Larry A. Curtiss


  • Ph.D. in Chemical Engineering, Kansas State University, 2019
  • M.S. in Chemical Engineering, Beijing University of Chemical Technology, 2013
  • B.S. in Applied Chemistry, Qingdao Agricultural University, 2010

Awards and Honors

  • Sustainable Energy Award from Center of Sustainability Energy at Kansas State University, 2018
  • International Leadership Award honored by Alumni Association at Kansas State University, 2018
  • Travel Grant from Physical and Analytical Electrochemistry Division (PAED) of The Electrochemical Society (ECS), 2018
  • William H. & Virginia Honstead Fellowship Scholarship from Kansas State University, 2017
  • Excellent Master Research Thesis at Beijing University of Chemical Technology, 2013
  • National Scholarship awarded by Ministry of Education of China, 2009

Selected Publications

(see full list: Google Scholar)
  1. Shan, N., Huang, C., Lee, R. T., Manavi, N., Xu, L., Chikan, V., Pfromm, P. H., Liu, B. Manipulating the geometric and electronic structures of manganese nitrides for ammonia synthesis, ChemCatChem, 2020, 12, 2233–2244.
  2. Shan, N., Liu, B. Elucidating molecular interactions in glycerol adsorption at the metal–water interface with density functional theory. Langmuir, 2019, 35, 4791-4805.
  3. Shan, N., Chikan, V., Pfromm, P. H., Liu, B. Fe and Ni-dopants facilitating ammonia synthesis on Mn4N and mechanistic insights from first-principles methods, Journal of Physical Chemistry C, 2018, 122, 6109-6116.
  4. Shan, N., Hanchett, M. K., Liu, B. Mechanistic insights evaluating Ag, Pb, and Ni as electrocatalysts for furfural reduction from first-principles methods. Journal of Physical Chemistry C, 2017, 121, 25768-25777.
  5. Shan, N., Zhou, M., Hanchett, M. K., Chen, J., Liu, B. Practical principles of density functional theory for catalytic reaction simulations on metal surfaces-from theory to applications. Molecular Simulation, 2017, 43, 861-885.