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Nannan Shan

Nannan Shan's Profile Photo

Senior Computational Scientist

Prior to joining the RCAC team in 2022, Nannan's research area was utilizing both first-principles-based simulations (e.g. DFT and ab initio MD) and experiments to accelerate the functional materials discovery and innovation in the fields of surface science, catalysis and energy production and storage.

Equipped with broad scientific knowledge and hands-on experience in Chemistry, Chemical Engineering and Materials Science, Nannan is devoting her passion to supporting users of RCAC community clusters and ACCESS Anvil cluster. She dedicates herself to advancing the scientific research through high performance computing (HPC) techniques with scientists at Purdue and nationwide institutions.


Ph.D., Chemical Engineering, Kansas State University (2019)
M.Sc., Chemical Engineering, Beijing University of Chemical Technology, China (2013)
B.Sc., Chemistry, Qingdao Agriculture University, China (2010)

Work Experience

Sr. Computational Scientist, RCAC, Purdue University (10/2022-present)
Postdoctoral Associate, Chemical Engineering, University of Illinois at Chicago (01/2022-9/2022)
Postdoctoral Scientist, Materials Science Division, Argonne National Laboratory (04/2019-12/2021)

Research Interests

Chemical catalysts design
Battery materials discovery
Machine learning for functional materials innovation

Selective publications (full list)

[1] Kondori, A., Esmaeilirad, M., Harzandi, A. M., Amine, R., Saray, M. T., Yu, L., Liu, T., Wen, J., Shan, N., Wang, H., Ngo, A. T, Redfern, P. C, Johnson, C. S., Amine, K., Shahbazian-Yassar, R., Curtiss, L. A, Asadi, M., A room temperature rechargeable Li2O-based lithium-air battery enabled by a solid electrolyte, Science, 2023, 379 (6631), 499-505.
[2] Shan, N., Jones, J. C., Luo, C., Hock, A. S., Martinson, A. B., Cheng, L. Selective hydration of In2O3 as a route to site-selective atomic layer deposition, Journal of Physical Chemistry C, 2022, 126 (25), 10359-10366.
[3] Majidi, L., Ahmadiparidari, A., Shan, N., Misal, S. N., Kumar, K., Huang, Z., Rastegar, S., Hemmat, Z., Zou, X., Zapol, P., Cabana, J., Curtiss, L. A., Salehi-Khojin, A. 2D copper tetrahydroxyquinone conductive metal–organic framework for selective CO2 electrocatalysis at low overpotentials, Advanced Materials, 2021, 33, 2004393.
[4] 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.
[5] Shan, N., Liu, B. Elucidating molecular interactions in glycerol adsorption at the metal–water interface with density functional theory. Langmuir, 2019, 35, 4791-4805.
[6] 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.

Fun Facts about Nannan

Nannan is working remotely in great Chicago area (one hour behind Purdue local time).
Nannan likes to bake cookies and cakes (4.5 stars review from her family).