Siahrostami Lab

Our Research / What We Do

Our group is active in Computational Catalyst Materials Design for applications in clean energy technologies such as fuel cells, electrolyzers, and batteries. We design catalysts from first principles by modeling reactions in silico for a range of electrochemical reactions (Figure below). Our advanced computational tools allow us to identify the Catalyst Genome, i.e., the metrics that define a nanocatalyst's functional properties at the atomic scale.

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Latest Publications

1.             Nwosu, U.; Siahrostami, S.^† The Importance of Metal-Organic Framework Linker Atoms for CO2 Reduction: A DFT Study​. Adv. Sci. 2026 e22176. (Invited)
2.        Cox, C.P.; Wilsey, M.K.; Watson, K.R.; Taseska, T.; Sun, Y.; Schultz, L.R.; Siahrostami, S.^†; Müller, A.M^† Oxygen Reduction to Hydrogen Peroxide on Hydrophilic Carbon Fiber Paper: Dependence of the Mechanism and Active Site Stability on Electrolyte pH and Potassium Ion Concentration. ACS Catalysis 2026, 16, 7376-7394.
3.       Wang, L.; López-Estrada, O.; Lu, S.; Du, C.; Soni, A.; Wang, X.; Wang, M.; Wang, H.; Singh, Z.; Tirado, A.; Billinghurst, B.; Wei, W.; Zhang, B.; Chen, Z.; Wang, J.; Zhou, J.; Sun, C.; Zhou, H.; Smith, R.; Kendall, B.; Sinton, D.; Siahrostami, S.^†; Wu, Y. A.† Confinement Reconstruction Unlocks Stable Ru Single Atom-Doped IrO_x Anodes for Long-Term High-Rate CO₂ Electrolysis. ACS Catalysis 2026 (In Press).
4.       Ali, F.S.; Lucchetti, L.E.B.; Hammouali, M. A.; Rautama, E.; Sainio, J.; Jiang, H.; Moumaneix, L.; Kallio, A.; Sorsa, O.; Huotari, S.; Singh, R. K.; Dekel, D. R.; Siahrostami, S.; Kallio, T.^† CeOx-functionalized Pd nanoparticles on single-walled carbon nanotubes for alkaline hydrogen oxidation reaction. Carbon 2026, 250, 121313.

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