Our group is active in the area of catalysis for application in clean energy technologies including fuel cells, electrolyzers and batteries, which will all be important components of a sustainable energy economy. The overall objective of our research program is to use computational framework to gain atomic scale understanding of the frontiers of existing catalyst materials toward reactions of importance for clean energy processes and ultimately designing more efficient catalysts for energy conversion and chemical production.


Xia, C.; Back, S.; Ringe, S.; Jiang, K.; Chen, F.; Sun, X.; Siahrostami, S.*; Chan, K.*; Wang, H.* "Confined Local Oxygen Gas Promotes Electrochemical Water Oxidation to Hydrogen Peroxide",Nat. Catal. (2020).

​​​Samira Siahrostami*, "Designing Carbon-Based Materials for Efficient Electrochemical Reduction of CO2" Ind. Eng. Chem. Res., 2019, 58 (2), pp 879–885

Jiang, K.; Back, S.; Akey A. J.; Xia, C.; Hu, Y.; Liang, W.; Shaak D.; Staviski, E.; Nørskov J. K.; Siahrostami, S.*; Wang, H.* "Highly Selective Oxygen Reduction to Hydrogen Peroxide on Transition Metal Single-atom Coordination",Nature Communications, 2019, 10, 3997.


Seoin Back, Martin H. Hansen , Jose A. Garrido Torres, Zhenghang Zhao, Jens K. Nørskov, Samira Siahrostami* , and Michal Bajdich*,"Prediction of stable and active (oxy-hydro) oxide nanoislands on noble metal supports for electrochemical oxygen reduction reaction",ACS Appl. Mater. Interfaces, 2019, 11 (2), pp 2006–2013

MSc.,PhD and PDF Positions Are Available.

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Sara Kelly, Xinjian Shi, Seoin Back, Lauren Vallez, So Yeon Park, Samira Siahrostami*, Xiaolin Zheng*, Jens Nørskov* "ZnO as an Active and Selective Catalyst for Electrochemical Water Oxidation to H2O2", ACS Catal., 2019, 9, pp 4593–4599.

Our group is looking to fill several MSc., PhD and PDF positions to apply and develop the state-of-the-art electronic structure simulation tools and analysis to understand, design and discover materials for catalyzing (electro)chemical reactions that are important for application in renewable energy technologies and environmental protection.

Please email Dr. Siahrostami a brief cover letter indicating your research experience and areas of interest, along with a single PDF file that includes your CV and publications.