Publications & Patents

Publications

Underlined names denote student and postdoctoral trainee contributors; † indicates the corresponding author; * indicates equal contribution.

1.        Gerber, R.; Bhuller, A.; Siahrostami, S.^† Potential‐and pH‐Dependent Surface Oxidation of Niobium Nitride for the Oxygen Reduction Reaction: A DFT Study. ChemCatChem 2026, 18, e71024.      
2.        Nwosu, U.; Siahrostami, S.^† The Importance of Metal-Organic Framework Linker Atoms for CO2 Reduction: A DFT Study​. Adv. Sci. 2026, e22176. (Invited)
3.        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.
4.       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).
5.       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.
6.        Noor, N.*; Nwosu, U.*; LeBreton, M.; Schouten, A.; Pegrum, K.; Argentino, C.; Eslami, R.; Irannezhad, A.; Masouminia, M.; Shakouri, M.; Siahrostami, S.^†; Higgins, D.^† Elucidating the Impact of the Metal Center Identity and Macrocycle Structure of Molecular Catalysts for Electrochemical Reduction of Nitrate to Ammonia. ACS Catalysis 2025, 16, 1152-1162.
7.        Dorakhan, R.; Goncalves, T.J.*; Abed, J.; Talebi, P.; Coppex, C.; Karamad, M.; Nikbin, E.; Shayesteh Zeraati, A.; Sargent, E.H.^†; Siahrostami, S.^† Computational Discovery of New C─C CouplingElectrocatalysts for CO₂ Electroreduction. Small 2025, 21, e06479.
8.        Siahrostami, S.^† Selectivity trends in two-electron oxygen reduction: insights from two-dimensional materials. Chem. Sci. 2025, 16, 15926. (Invited)
9.        Namvar, S.*; Namaeighasemi, A.*; Gnani Peer Mohamed, S.*; Nwosu, U.*; Arham Khan, M.; Gupta, N.; Sarkar, A.M.; Raja, T.; Jaradat, A.; Papailias, I.; Glusac, K.; Siahrostami, S.^†; Nejati, S.^†; Salehi-Khojin, A.^† 2D Multivariate-Metal-Organic Frameworks for High Yield Ammonia Synthesis from Nitrate. Adv. Energy Mater. 2025, 15, 2405031.
10.        Zhang, J.; Li, P.; Yue, J.; Meng, L. Li, W.; Yang, C.; Kim, S.; Cheng, Z.; Siahrostami, S.^†; Tian, B.^† Gold-modified nanoporous silicon for photoelectrochemical regulation of intracellular condensates in cells and tissues. Nat. Nanotecnol. 2025, (In Press).
11.      Xia, R.; Dronsfield, S.; Lee, A.; Crandall, B.S.; Liang, J.; Hasa, B.; Redder, A.; Wu, J.; Goncalves, T.J.; Siahrostami, S.^†; Jiao F.^† Electrochemical oxidation of nitric oxide to concentrated nitric acid with carbon-based catalysts at near-ambient conditions. Nat. Cat. 2025, 8, 328.
12.      Kumar, P.; Zhang, H.; Yohannes, A.; Wang, J.; et al., Siahrostami, S.^†; Hu J.^†; Kibria, M.G.^† Isolated iridium oxide sites on modified carbon nitride for photoreforming of plastic derivatives. Nat. Commun. 2025, 16, 2862.
13.      Yu, G.; Hyeon Mok, D.; Jang, H.Y.; Jung, H.D.; Siahrostami, S.; Back, S.^† Leveraging Machine learning and active motifs-based catalyst design for discovery of oxygen reduction electrocatalysts for hydrogen peroxide production. J. Catal. 2025, 442, 115906.
14.      Zhang, H.; Yohannes, A.; Zhao, H.; Li, Z.; Xiao, Y.; Cheng, X.; Wang, H.; Li, Z.; Siahrostami, S.^†; Kibria, M. G.^†; Hu J.^† Photocatalytic asymmetric C-C coupling for CO₂ reduction on dynamically reconstructed Ruδ+-O/Ru0-O sites. Nat. Commun. 2025, 16, 534.
15.      Mok, D.H.; Back, S.^†; Siahrostami, S.^† Validating ΔΔG Selectivity Descriptor for Electrosynthesis of H₂O₂ from Oxygen Reduction Reaction. Angew. Chem. 2024, e202404677. (Invited)
16.      Lucchetti, L.E.B.; Almeida, J.; Siahrostami, S.^† Revolutionizing ORR catalyst design through computational methodologies and materials informatics. EES Catal. 2024, 2, 1037–1058. (Invited)
17.      Siahrostami, S.^†; Baratifar, S. Hydrogen Recovery from H₂S Electrochemical Oxidation: A DFT Study. Phys. Chem. C 2024 , 128, 15277–15285. (Invited)
18.      Wang, L.; Yao, X.; Xiao, Y.; Du, C.; Wang, X.; Akhmetzyanov, D.; Chen, Z.; Teng, Y.; Guo, T.; Zhou, Y.; Mills, J. P.; Chen, N.; Chen, W.; Billinghurst, B.; Ibrahim, K. M.; Warner, J. H.; Singh, C. V.; Tan, Z.; Siahrostami, S.; Wu, Y.A. Enhanced CO₂-to-CH₄ conversion via grain boundary oxidation effect in CuAg systems. Chem. Eng. J. 2024, 500, 156728.
19.      Hübner, J.L.; Lucchetti, L.E.B.; Nong, H.N.; Sharapa, D.I.; Paul, B.; Kroschel, M.; Kang, J.; Teschner, D.; Behrens, S.; Studt, F.; Knop-Gericke, A. Siahrostami, S.; Strasser, P.† Cation Effects on the Acidic Oxygen Reduction Reaction at Carbon Surfaces. ACS Energy Lett. 2024, 9, 1331–1338.
20.      Shirzadi, E.; Jin, Q.; Zeraati, A.S.; Dorakhan, R.; Goncalves, T.J.; Abed, J.; Lee, B.; Rasouli, A. S.; Wicks, J.; Zhang, J.; Ou, P.; Boureau, V.; Park, S.; Ni, W.; Lee, G.; Tian, C.; Meira, D. M.; Sinton, D.; Siahrostami, S.^†;  Sargent, E. H.^† Ligand-modified nanoparticle surfaces influence CO electroreduction selectivity. Nat. Commun. 2024, 15, 2995.    
21.      Siahrostami, S.^†; Murrey, N. The Successes of Computational Material Design for Sustainable Energy Catalysis. Can. J. Chem. 2024 102, 298–309. (Invited)
22.     Deng, Mostaghimi, A.H.B.; Gong, Chen, Siahrostami, S.^†; Wang, X.^† Pd 4d-orbital Overlapping Modulation on Au@Pd Nanowires for Efficient H₂O₂ Production. J. Am. Chem. Soc. 2024, 146, 2816–2823.
23.      Kumar, L.; Antil, B; Kumar, A.; Das, M.R.; López-Estrada, O.; Siahrostami, S.^†; Deka, S.^† Experimental and Computational Insights into the Overall Water Splitting Reaction by the Fe–Co–Ni–P Electrocatalyst. ACS Appl. Mater. Interfaces 2023, 15, 47, 54446 –54457.
24.      Du, C. Mills, J. P.; Yohannes, A.G.; Lian, J.X.; Guo, T.; Wang, X.; Wang, M.; Zhou, H.; Sun, C.J.; Wen, J.Z.; Kendall, B.; Couilard, M.; Guo, H.; Siahrostami, S.^†; Wu, Y.^† Achieving 94% Faradic efficiency toward multicarbon products in CO₂ electroreduction via synergy between AgCu single-atom alloy and Ag nanoparticles. Nat. Commun., 2023, 14, 6142.
25.      Huynh, R.; Evans, D.R.; Lian, J.X.; Spasyuk, D.; Siahrostrami, S.; Shimizu, G.^† Creating Order in Ultra-Stable Phosphonate Metal-Organic Frameworks via Isolable Hydrogen-Bonded Intermediates. J. Am. Chem. Soc. 2023, 145, 21263 21272.
26.      Al-Attas, T. A.; Khan, M. A.; Goncalves, T. J.; Yasri, N. G.; Roy, S.; Ajayan, P. M.; Thangadurai, V.; Hu, J.; Siahrostami, S.^†; Kibria, M. G.^† Bioinspired multimetal electrocatalyst for selective methane oxidation. Chem Eng. J. 2023, 474, 145827.
27.      Yohannes, A.G.; Lee, C.; Talebi, P.; Mok, D.H.; Karamad, M.^†; Back, S.^†; Siahrostami, S.^† Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO₂ Reduction. ACS Catal. 2023, 13, 9007.
28.      Woldu, A.R.; Talebi, P.; Yohannes, A.G.; Xu, J.; Wu, X.; Siahrostami, S. Hu, L.; Huang, X. Insights into Electrochemical CO₂ Reduction on SnS₂: Main Product Switch from Hydrogen to Formate by Pulsed Potential Electrolysis. Angew. Chem. 2023, 135, e20230162.
29.      Siahrostami, S.^† H₂O₂ electrosynthesis and emerging applications, challenges, and opportunities: A computational perspective, Chem Catal. 2023, 3(3) (In Press). (Invited)
30.      Nwosu, U.; Siahrostami, S.^† Copper-based metal–organic frameworks for CO₂ reduction: selectivity trends, design paradigms, and perspectives. Catal. Sci. Technol. 2023, 13 (13) 3740–3761.
31.      Lucchetti, L.E.B.; Autreto, P.A.S.; Almeida, J.M.; Santos, M.C.; Siahrostami, S.^† Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions. Reac. Chem. Eng. 2023, 8, 1285-1293. (Invited)
32.      Lian, J. X.; Siahrostami, S.^† A molecular insight into the dehydration of metal-organic framework and its impact on the CO2 capture. Chem. Eur. J. 2023, 29 (18) e202203620.
33.      Gui, F.; Jin, Q.; Xiao, D.; Jin, Z.; Yang, M.; Tan, Q.; Zhang, C.; Siahrostami, S.^†; Xiao, Q.^† High-performance zinc-air batteries enabled by hybridizing atomically dispersed FeN₂ with Co₃O₄ nanoparticles. J. Mater. Chem. A. 2023, 11, 1312–1323.
34.      Karamad, M.^†; Goncalves, T.J.; Jimenez Villegas, S.; Gates, I.; Siahrostami, S.^† Why copper catalyzes electrochemical reduction of nitrate to ammonia. Faraday Discuss. 2023, 243, 502–519.
35.      Baek, J.; Jin, Q.; Johnson, N.S.; Jiang, Y.; Ning, R.; Mehta, A.; Siahrostami, S.^†, Zheng, X.^† Discovery of LaAlO₃ as an efficient catalyst for two-electron water electrolysis towards hydrogen peroxide. Nat. Commun. 2022, 13, 7265.
36.      Siahrostami, S.^† Rechargeable Metal-Hydrogen Peroxide Battery, A Solution to Improve the Metal-Air Battery Performance. ACS Energy Lett.  2022, 7, 2717–2724.
37.      Koh, K.H.; Mostaghim, A.B.H.; Chang, Q.; Kim, Y.J.; Siahrostami, S.^†; Han, T.H.^†; Chen, Z.^† Elucidation and Modulation of Active Sites in Holey Graphene Electrocatalysts for H₂O₂ Production. EcoMat. 2022, 5, e12266.
38.      Vallez, L.; Jimenez-Villegas, S.; Garcia-Esparza, A.T.; Jiang, Y.; Park, S.; Wu, Q.; Gill, T.M.; Sokaras, D.; Siahrostami, S.^†; Zheng, X.^† Effect of doping TiO₂ with Mn for electrocatalytic oxidation in acid and alkaline electrolytes. Energy Adv. 2022, 1, 357-366.
39.      Zhao, H.; Jin, Q.; Khan, M. A.; Larter, S.; Siahrostami, S.^†; Kibria, M.D.^†; Hu, J.^† Rational design of carbon nitride for remarkable photocatalytic H₂O₂ production. Chem Catalysis 2022, 2, 720-1733.
40.      Koh, K.H.; Kim, Y.J.; Mostaghim, A.B.H.; Siahrostami, S.^†; Han, T.H.^†; Chen, Z.^† Elaborating Nitrogen and Oxygen Dopants Configurations Within Graphene Electrocatalysts for Two-electron Oxygen Reduction Rection. ACS Materials Lett. 2022, 4, 320 –328.
41.      Gui, F.; Jin, Q.; Xiao, D.; Xu, X.; Tan, Q.; Yang, D.; Li, B.; Ming, P.; Zhang, C.; Chen, Z.; Siahrostami, S.^†; Xiao, Q.^† Synthesis of Hierarchically Porous Nitrogen-doped Carbon with Bifunctional Oxygen Electrocatalysis for Zn-Air Batteries. Small 2022, 18, 2105928.
42.      Jimenez Villegas, S.; Kelly, S.; Siahrostami, S.^† SnO₂-supported Single Metal Atoms: A Bifunctional Catalyst for the Electrochemical Synthesis of H₂O₂. J. Mater. Chem. A 2022, 10, 6115–6121. (Invited)
43.      Venkatesan, S.; Mostaghimi, A.H.B.; Thangadurai, V.^†; Siahrostami, S.^† Cu-doped Ba_0.5Sr_0.5FeO_3-δ for electrochemical synthesis of hydrogen peroxide. Electrochem. Sci. Adv. 2022, e2100140. (Invited)
44.     Back, S.; Mostaghimi, A.H.B.; Siahrostami, S.^† Enhancing Oxygen Reduction Reaction Activity Using Single Atom Catalyst Supported on Tantalum Pentoxide. Chem. Cat. Chem. 2022, e202101763. (Invited)
45.      Wang, Y.; Sun, T.; Mostaghimi, A.H.B.; Goncalves, T.J.; Liang, Z.; Zhou, Y.; Zhang, W.; Huang, Z.; Ma, Y.; Cao, R.; Siahrostami, S.^†; Zheng, H. ^† Two-Dimensional Metal–Organic Framework with Unique Oriented Layers for Oxygen Reduction Reaction: Tailoring the Activity through Exposed Crystal Facet. CCS Chem. 2022, 4, 1633–1642.
46.      Al-Attas, T. A.; Marei, N. N.; Yong, X.; Yasri, N. G.; Thangadurai, V.; Shimizu, G.^†; Siahrostami, S.^†; Kibria, M. G.^† Ligand-Engineered Metal−Organic Frameworks for Electrochemical Reduction of Carbon Dioxide to Carbon Monoxide. ACS Catal. 2021, 11, 7350 –7357.
47.      Ge, M.; Wang, Y.; Carraro, F.; Liang, W.; Roostaeinia, M.; Siahrostami, S.; Proserpio, D. M.; Doonan, C.; Falcaro, P.; Zheng, H. Zou, X.; Huang, Z. High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework for Electrocatalysis. Angew. Chemie 2021, 60, 11391–11397.
48.      Wu, Z.; Karamad, M.; Yong, X.; Haung, P.; Cullen, D. A.; Zhu, P.; Xia, C.; Wong, M.S.; Li, Q.; Hu, Y.; Xiao, Q.; Shakouri, M.; Gates, I.D.; Siahrostami, S.^†; Wang H.^† Electrochemical Ammonia Synthesis via Nitrate Reduction on Fe Single Atom Catalyst. Nat. Commun. 2021, 12, 1, 2870. 
49.     Zhao, H.; Li, C.; Yong, X.; Kumar, P.; Palma, B; Hu, Z.; Tendeloo, G.V.; Siahrostami, S.; Larter, S.; Zheng, D.; Wang, S.; Chen, Z; Kibria, M.; Hu, J. Coproduction of Hydrogen and Lactic Acid from Glucose Photocatalysis on Band-engineered Zn1-xCdxS Homojunction. iScience 2021, 24, 10219.
50.      Naderi, A.; Yong, X.; Karamad, M.; Cai, J.; Zang, Y.; Gates, I.; Siahrostami, S.^†; Wang, G. ^† Ternary Cobalt Iron-Sulfide as a Robust Electrocatalyst for Water Oxidation: A Dual Effect from Surface Evolution and Metal Doping. App. Surf. Sci. 2021, 542, 148681.
51.      Sours, T.; Patel, A.; Nørskov, J.; Siahrostami, S.^†; Kulkarni, A.^† Circumventing Scaling Relations in Oxygen Electrochemistry using Metal-Organic Frameworks. J. Phys. Chem. Lett. 2020. 11, 10029–10036.
52.      Karamad, M.; Farimani, A. B.; Magar, R.; Siahrostami, S.; Gates, I. D. Heteroatom Doped Transition Metal Nitrides for CO Electrochemical Reduction: A DFT Screening Study. J. Phys. Chem. C 2020, 124, 48, 26344–2635.
53.      Han, G.; Li, F.; Chen, Z.; Coppex, C.; Kim, S.; Noh, H.; Fu, Z.; Lu, Y.; Singh, C. V.; Siahrostami, S.^†; Jiang, Q.^†; Baek, J.^† Mechanochemistry for ammonia synthesis under mild conditions. Nat. Nanotechnol. 2020, 16, 325-330.
54.      Shi, X.; Back, S.; Gill, T. M.; Siahrostami, S. ^†; Zheng, X.^† Electrochemical Synthesis of H₂O₂ by Two-Electron Water Oxidation Reaction. Chem 2020, 7(1), 38-63.
55.     Cichocka, M.; Liang, Z.; Feng, D.; Back, S.; Siahrostami, S.; Wang, X.; Samperisi, L.; Sun, Y.; Xu, H.; Hedin, N.; Zheng, H.; Zou, X.; Zhou, H.C.; Huang, Z. A Porphyrinic Zirconium Metal-Organic Framework for Oxygen Reduction Reaction: Tailoring the Spacing between Active-Sites through Chain-Based Inorganic Building Units. J. Am. Chem. Soc. 2020, 142, 36, 15386–15395.
56.      Karamad, M.; Shi, Y.; Magar, R.; Siahrostami, S.; Gates, I. D.; Farimani, A.B.^† Orbital Graph Convolutional Neural Network for Material Property Prediction. Phys. Rev. Mater. 2020, 4, 093801.
57.      Mostaghimi, A.H.B.; Al-Attas, T.A.; Kibria, M.G.; Siahrostami, S.^† A Review on Electrocatalytic Oxidation of Methane to Oxygenates. J. Mater. Chem. A 2020, 8, 15575–15590. (Invited)
58.      Park, S.*; Siahrostami, S.*; Park, J.; Mostaghimi, A. H. B.; Kim, T. R.; Vallez, L.; Gill, T. M.; Park, W.; Goodson, K. E.; Sinclair, R.; et al. Effect of Adventitious Carbon on Pit Formation of Monolayer MoS₂. Adv. Mater. 2020, 32, 2003020.
59.      Siahrostami, S.^†; Jimenez Villegas, S.; Mostaghimi, A.H.B.; Back, S.; Barati Farimani, A.; Wang, H.; Persson, K.A.; Montoya, J.H. A Review on Challenges and Successes in Atomic-Scale Design of Catalysts for Electrochemical Synthesis of Hydrogen Peroxide. ACS Catal. 2020, 10, 14, 7495–7511. (Invited)
60.      Han, G.; Li, F.; Zou, W.; Karamad, M.; Jeon, J.; Kim, W.; Kim, S.; Bu, Y.; Fu, Z.; Lu, Y.; Siahrostami, S. ^†; Baek, J.^† Building and identifying highly active oxygenated groups in carbon materials for oxygen reduction to H₂O₂. Nat. Commun. 2020, 11, 2209. 
61.      Chang, Q.; Zhang, P.; Mostaghimi, A.H.B.; Zhao, X.; Denny, S.R.; Lee, J.H.; Gao, H.; Zhang, Y.; Xin, H.; Siahrostami, S.^†; Chen, J.G. ^†; Chen, Z.^† Promoting H₂O₂ Production via 2-electron Oxygen Reduction in Acidic Electrolyte by Coordinating Partially Oxidized Pd with Defect Carbon. Nat. Commun. 2020, 11, 2178.
62.      Gusarov, S.; Stoyanov, S.R.; Siahrostami, S. Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction. J. Phys. Chem. C 2020, 124, 10079–10084.
63.      Gibbons, B. M.; Wette, M.; Stevens, M. B.; Davis, R. C.; Siahrostami, S.; Kreider, M.; Mehta, A.; Higgins, D. C.; Clemens, B. M.; Jaramillo, T. F.†  In Situ X-Ray Absorption Spectroscopy Disentangles the Roles of Copper and Silver in a Bimetallic Catalyst for the Oxygen Reduction Reaction. Chem. Mater. 2020, 32 (5), 1819-1827.
64.      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, 3 (2), 125-134.
65.      Jiang, K.; Back, S.; Akey, A.J.; Chuan, X.; Hu, Y.; Liang, W.; Schaak, D; Stavitski, E.; Nørskov, J.K.; Siahrostami, S.^†; Wang, H.^† Highly Selective Oxygen Reduction to Hydrogen Peroxide on Transition-Metal Single Atom Coordination. Nat. Commun. 2019, 10, 3997. 
66.      Zhao, W.; Bothra, P.; Lu, Z.; Back, S.; Siahrostami, S.; Kulkarni, A.; Norskov, J.K.; Bajdich, M.; Cui, Y. Imroved Oxygen Reduction Reaction Activity of Nanostructured CoS₂ Through Electrochemical Tunning. ACS Appl. Mater. Interfaces 2019, 2 (12), 8605-8614.
67.      Kreider, M.E.; Gallo, A.; Back, S.; Liu, Y.; Siahrostami, S.; Nordlund, D.; Sinclair, R.; Nørskov, J.K.; King, L.A.; Jaramillo, T.F. Precious Metal-Free Nickel Nitride Catalyst for Oxygen Reduction in Acid and Alkaline Electrolytes. ACS Appl. Mater. Interfaces 2019, 11, 26863–26871.
68.      Kelly, S.; Shi, X.; Back, S.; Vallez, L.; Park, S.; Siahrostami, S.^†; Zheng^†, X.; Nørskov, J.K.^† ZnO as an Active and Selective Catalyst for Electrochemical Water Oxidation to Hydrogen Peroxide. ACS Catal. 2019, 9, 4593–4599.
69.      Baek, J. H.; Gill, T. M.; Abroshan, H.; Park, S.; Shi, X.; Nørskov, J.; Jung, H. S.; Siahrostami, S.^†; Zheng, X.^† Selective and Efficient Gd-Doped BiVO4 Photoanode for Two-Electron Water Oxidation to H₂O₂. ACS Energy Lett. 2019, 4, 720–728.
70.      Siahrostami, S.^† Designing Carbon-Based Materials for Efficient Electrochemical Reduction of CO₂. Ind. Eng. Chem. Res. 2019, 58 (2), 879–885. (Invited)
71.      Park, S.Y.; Abroshan, H.; Shi, X.; Jung, H.S.; Siahrostami, S.^†; Zheng, X.^† CaSnO₃: An Electrocatalyst for Two-Electron Water Oxidation Reaction to Form H₂O₂. ACS Energy Lett. 2019, 4, 352–357.
72.      Back, S.; Hansen, M. H.; Garrido Torres, J. A.; Zhao, Z.; Nørskov, J. K.; Siahrostami, S.^†; Bajdich, M.^† 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), 2006–2013.
73.      Back, S.; Siahrostami, S.^† Noble Metal Supported Hexagonal Boron Nitride for the Oxygen Reduction Reaction: A DFT Study. Nanoscale Adv. 2018, 1 (1), 436–436. (Invited)
74.      Anand, M.; Siahrostami, S.^†; Nørskov, J. K.^† Exploring the Effect of Gold Support on the Oxygen Reduction Reaction Activity of Metal Porphycenes. Chem. Cat. Chem. 2018, 10, 5505–5510.
75.      Patel, A.; Ringe, S.; Siahrostami, S.; Bajdich, M.; Nørskov, J. K.†; Kulkarni, A. R.† Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts. J. Phys. Chem. C 2018, 122 (51), 29307–29318.
76.      Shi, X.; Zhang, Y.; Siahrostami, S.; Kim, J.K.; Zheng, X., Light-Driven BiVO₄-C Fuel Cell with Simultaneous Production of H₂O₂. Adv. Energy Mater. 2018, 8, 1801158.
77.      Park, S.; Park, J.; Abroshan, H.; Zhang, L.; Kim, J. K.; Zhang, J.; Guo, J.; Siahrostami, S.^†; Zheng, X.^† Enhancing Catalytic Activity of MoS2 Basal Plane S-Vacancy by Co Cluster Addition. ACS Energy Lett. 2018, 3 (11), 2685–2693.
78.      Chen, S*.; Chen, Z.*; Siahrostami, S.*; Higgins, D.; Nordlund, D.; Sokaras, D.; Kim, T. R.; Liu, Y.; Yan, X.; Nilsson, E.; et al. Designing Boron Nitride Islands in Carbon Materials for Efficient Electrochemical Synthesis of Hydrogen Peroxide. J. Am. Chem. Soc. 2018, 140, 7851–7859.
79.      Cai, Z.; Zhou, D.; Wang, M.; Bak, S.-M.; Wu, Y.; Wu, Z.; Tian, Y.; Xiong, X.; Li, Y.; Liu, W.; Siahrostami, S.; Duan, H.; Feng Z.; Wang, H.; Sun, X. Introducing Fe²⁺ into Nickel-Iron Layered Double Hydroxide: Local Structure Modulated Water Oxidation Activity. Angew. Chemie 2018, 130, 9536–9540. 
80.      Lu, Z.*; Chen, G.*; Siahrostami, S.*; Chen, Z.; Liu, K.; Xie, J.; Liao, L.; Lin D.; Liu, Y.; Jaramillo, T.F.; Nørskov, J. K.; Cui, Y.^† High-efficiency Oxygen Reduction to Hydrogen Peroxide Catalyzed by Oxidized Carbon Materials. Nat. Catal. 2018, 1, 156–162. 
81.      Higgins, D.; Wette, M.; Gibbons, B. M.; Siahrostami, S.; Hahn, C.; Escudero-Escribano, M.; García-Melchor, M.; Ulissi, Z.; Davis, R. C.; Mehta, A.; et al. Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes. ACS Appl. Energy Mater. 2018, 1, 1990–1995.
82.      Back, S.; Kulkarni, A.; Siahrostami, S.^† Single Metal Atoms Implanted in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Application. Chem. Cat. Chem 2018, 10, 3034–3039.
83.      Abroshan, H.; Bothra, P.; Kulkarni, A.; Nørskov J. K.;  Siahrostami, S.^† An Ultra-Thin Cobalt-Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for Oxygen Reduction Reaction. J. Phys. Chem. C 2018, 122, 4783–4791.
84.      Kulkarni, A.*; Siahrostami, S.*; Patel A., Nørskov, J. K. Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction. Chem. Rev. 2018, 118, 2302–2312. (Invited) 
85.      Jiang, K.*; Siahrostami, S.*; Zheng, T.; Hu, Y.; Hwang, S.; Stavitski, E.; Peng, Y.; Dynes, J.; Gangisetty, M.; Su, D.; et al. Isolated Ni Single Atoms in Graphene Nanosheets for High-Performance CO₂ Reduction. Energy Environ. Sci. 2018, 11 (4), 893–903. 
86.      Chen, S.*; Chen, Z.*; Siahrostami, S.*; Kim, T. R.; Nordlund, D.; Sokaras, D.; Nowak, S.; To, J. W. F.; Higgins, D.; Sinclair, R.; et al. Defective Carbon-Based Materials for the Electrochemical Synthesis of Hydrogen Peroxide. ACS Sustain. Chem. Eng. 2018, 6 (1), 311–317.
87.      Latimer, A. A.; Ismail-Beigi, S.; Siahrostami, S.; Kulkarni, A.; Nørskov, J. K.; Kakekhani, A.; Abild-Pedersen, F.; Schumann, J.; AlJama, H.; Roling, L. T.; et al. Nature of Lone-Pair–Surface Bonds and Their Scaling Relations. Inorg. Chem. 2018, 57 (12), 7222–7238.
88.      Kirk, C.*; Chen, L. D.*; Siahrostami, S.*; Karamad, M.; Bajdich, M.; Voss, J.; Nørskov. J. K.; Chan, K.^† Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene. ACS Cent. Sci. 2017, 3, 1286–1293.
89.      Siahrostami, S.^†; Jiang, K.; Karamad, M.; Chan, K.; Wang, H.; Nørskov, J. Theoretical Investigations into Defected Graphene for Electrochemical Reduction of CO₂. ACS Sustain. Chem. Eng. 2017, 5, 11080–11085. (Invited).
90.      Shi, X.*; Siahrostami, S.*; Li, G.-L; Zhang, Y.; Chakthranont, P.; Studt, F.; Jaramillo, T.F.; Zheng, X.^†; Nørskov, J. K.^† Understanding Activity Trends in Electrochemical Water Oxidation to Form Hydrogen Peroxide. Nat. Commun. 2017, 8 (1), 701.
91.      Jiang, K.*; Siahrostami, S.*; Li, Y.; Lu, Z.; Gardener, J.; Lattimer, J; Stokes, C.; Hill, W.; Bell, D.; Chan, K.; Nørskov, J.K.; Yi Cui, Y.; Wang, H.^† Metal Atoms in a Graphene Shell as Active Centers for Highly Efficient Artificial Photosynthesis. Chem 2017, 3, 950–960.
92.      Siahrostami, S.^†; Li, G.-L; Nørskov, J.K.; Studt, F. Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes. Catal. Lett. 2017, 147, 2689–2696.
93.      Zhou, D.; Cai, Z.; Bi, Y.; Tian, W.; Luo, M.; Zhang, Q.; Zhang, Q.; Xie, Q.; Wang, J.; Li, Y.; Kuang, Y.; Duan, X.; Bajdich, M.; Siahrostami, S.^†; Sun, X.^† Effects of Redox-Active Interlayer Anions on the Oxygen Evolution Reactivity of NiFe-Layered Double Hydroxide Nanosheets. Nano Res. 2017, 11 (3), 1358–1368.
94.      Kulkarni, A. R.; Zhao, Z.; Siahrostami, S.; Nørskov, J. K.; Studt, F.^† Cation-Exchanged Zeolites for the Selective Oxidation of Methane to Methanol. Catal. Sci. Technol. 2017, 114–123.
95.      To, J. W. F.*; Ng, J. W. D.*; Siahrostami, S.*; Koh, A. L.; Lee, Y.; Chen, Z.; Fong, K. D.; Chen, S.; He, J.; Bae, W.-G.; et al. High-Performance Oxygen Reduction and Evolution Carbon Catalysis: From Mechanistic Studies to Device Integration. Nano Res. 2017, 10, 1163–1177.
96.      Siahrostami, S.; Li, G.-L.; Viswanathan, V.; Nørskov, J. K. One- or Two-Electron Water Oxidation, Hydroxyl Radical, or H₂O₂ Evolution. J. Phys. Chem. Lett. 2017, 8, 1157–1160.
97.      Chen, Z.;Chen, S.;Siahrostami, S.; Chakthranont, P.; Hahn, C.; Nordlund, D.; Dimosthenis, S.; Nørskov, J. K.; Bao, Z.; Jaramillo, T. F.; et al. Development of a Reactor with Carbon Catalysts for Modular-Scale, Low-Cost Electrochemical Generation of H₂O₂. React. Chem. Eng. 2017, 2, 239–245.
98.      Busch, M.; Halck, N. B.; Kramm, U. I.; Siahrostami, S.; Krtil, P.; Rossmeisl, J. Beyond the Top of the Volcano? A Unified Approach to Electrocatalytic Oxygen Reduction and Oxygen Evolution. Nano Energy 2016, 29, 126.
99.      Siahrostami, S.; Tsai, C.; Karamad, M.; Koitz, R.; García-Melchor, M.; Bajdich, M.; Vojvodic, A.; Abild-Pedersen, F.; Nørskov, J. K.; Studt, F.^† Two-Dimensional Materials as Catalysts for Energy Conversion Catal. Lett. 2016, 146 (10), 1917–1921.
100.      Kulkarni, A. R.; Zhao, Z.-J.; Siahrostami, S.; Nørskov, J. K.; Studt, F.^† Monocopper active site for partial methane oxidation in Cu-exchanged 8MR zeolites. ACS Catal. 2016, 6 (10), 6531–6536.
101.      Siahrostami, S.; Falsig, H.; Beato, P.; Moses, P. G.; Nørskov, J. K.; Studt, F.^† Exploring Scaling Relations for Chemisorption Energies on Transition-Metal-Exchanged Zeolites ZSM-22 and ZSM-5. Chem. Cat. Chem 2016, 8 (4), 767–772.
102.      Heard, C. J.; Siahrostami, S.; Grönbeck, H.^† Structural and Energetic Trends of Ethylene Hydrogenation over Transition Metal Surfaces. J. Phys. Chem. C 2016, 120 (2), 995–1003.
103.      Siahrostami, S.; Vojvodic, A.^† Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides. J.  Phys. Chem. C 2015, 119 (2), 1032–1037.
104.      Verdaguer-Casadevall, A.; Deiana, D.; Karamad, M.; Siahrostami, S.; Malacrida, P.; Hansen, T. W.; Rossmeisl, J.; Chorkendorff, I.^†; Stephens, I. E. L.^† Trends in the Electrochemical Synthesis of H2O2: Enhancing Activitaha hastesh rasty and Selectivity by Electrocatalytic Site Engineering. Nano Lett. 2014, 14 (3), 1603–1608.
105.      Hu, C.; Creaser, D.; Siahrostami, S.; Grönbeck, H.; Ojagh, H.; Skoglundh, M. Catalytic Hydrogenation of C-C and C-O in Unsaturated Fatty Acid Methyl Esters. Catal. Sci. Technol. 2014, 4 (8), 2427.
106.      Kriek, R. J.; Rossmeisl, J.; Siahrostami, S.; Björketun, M. E. H₂ Production through Electro-Oxidation of SO₂: Identifying the Fundamental Limitations. Phys. Chem. Chem. Phys. 2014, 16 (20), 9572–9579.
107.      Siahrostami, S.; Verdaguer-Casadevall, A.; Karamad, M.; Deiana, D.; Malacrida, P.; Wickman, B.; Escudero-Escribano, M.; Paoli, E. a; Frydendal, R.; Hansen, T. W.; et al. Enabling Direct H₂O₂ Production through Rational Electrocatalyst Design. Nat. Mater. 2013, 12 (12), 1137–1143. 
108.     Siahrostami, S.; Verdaguer-Casdevall, A.; Karamad, M.; Chorkendorff, I.; Stephens, I. E. L.^†; Rossmeisl, J.^† Activity and Selectivity for O2 Reduction to H₂O₂ on Transition Metal Surfaces. ECS Trans. 2013, 58 (2), 53–62.
109.     Kriek, R. J.; Van Ravenswaay, J. P.; Potgieter, M.; Calitz, A.; Lates, V.; Björketun, M. E.; Siahrostami, S.; Rossmeisl, J. SO₂-an Indirect Source of Energy. J. South. Afr. Inst. 2013, 113 (8), 1–2.
110.     Siahrostami, S.; Björketun, M. E.; Strasser, P.; Greeley, J.; Rossmeisl, J.^† Tandem Cathode for Proton Exchange Membrane Fuel Cells. Phys. Chem. Chem. Phys. 2013, 15 (23), 9326–9334.
111.     Siahrostami, S.; Tripković, V.; Lundgaard, K. T.; Jensen, K. E.; Hansen, H. a; Hummelshøj, J. S.; Mýrdal, J. S. G.; Vegge, T.; Nørskov, J. K.; Rossmeisl, J.^† First Principles Investigation of Zinc-Anode Dissolution in Zinc-Air Batteries. Phys. Chem. Chem. Phys. 2013, 15 (17), 6416–6421.
112.     Tripković, V.; Skúlason, E.; Siahrostami, S.; Nørskov, J. K.; Rossmeisl, J.† The Oxygen Reduction Reaction Mechanism on Pt(111) from Density Functional Theory Calculations. Electrochimica Acta 2010, 55 (27), 7975–7981.
113.     Pakiari, A. H.; Siahrostami, S.; Ziegler, T. An Insight into Microscopic Properties of Aprotic Ionic Liquids: A DFT Study. J. Mol. Struct. 2010, 955 (1–3), 47–52.
114.     Pakiari, A. H.; Siahrostami, S.; Mohajeri, A. Application of Density Functional Theory for Evaluation of Standard Two-Electron Reduction Potentials in Some Quinone Derivatives. J. Mol. Struct. 2008, 870 (1–3), 1014.
115.     Namazian, M.; Siahrostami, S.; Coote, M. L. Electron Affinity and Redox Potential of Tetrafluoro-P-Benzoquinone: A Theoretical Study. J. Fluor. Chem. 2008, 129 (3), 222–225.
116.    Namazian, M.; Siahrostami, S.; Noorbala, M. R.; Coote, M. L. Calculation of Two-Electron Reduction Potentials for Some Quinone Derivatives in Aqueous Solution Using Møller-Plesset Perturbation Theory. J. Mol. Struct.  2006, 759 (1–3), 245–247.

Presentations

Selected Invited Talks Delivered by Dr. Siahrostami

1. Invited, Jun. 2026, Title: Computational Design of Electrocatalysts for Transforming Nitrogen Pollutants into Valuable Chemicals, 42^nd Topical Meeting of ISE, Helsinki, Finland.
2. Award Lecture, May 2026, Title: Computational Catalysis for Electrified Chemical Manufacturing, Electrochemical Society (ECS) Canada Section Spring Meeting, University of British Columbia, Canada.
3. Invited, May 2026, Title: Electrochemical Valorization of NOx: Converting Pollutants into Value-Added Chemicals, X2026, Toronto, Canada.
4. Invited, May 2026, Title: Emerging Electrochemical Routes for Green Hydrogen, 294^th ECS Meeting, Seattle, USA.
5. Keynote, Mar. 2026, Title: Electrochemical Valorization of NOx: Converting Pollutants into Value-Added Chemicals, Materials for Sustainable Development Conference (MATSUS24), Barcelona, Spain.
6. Invited, Dec. 2025, Title: Electrochemical Valorization of Nitric Oxide Emissions into High-Purity Nitric Acid Using Carbon-Based Catalysts, Pacifichem 2025 - The International Chemical Congress of Pacific Basin Societies, Honolulu, HI, USA.
7. Keynote, Sep. 2025, Title: Computational Understanding of Carbon-Based Materials for Oxygen Reduction Reaction, 76^th Annual International Society of Electrochemistry Meeting, Mainz, Germany.
8. Keynote, Aug. 2025, Title: Emerging Electrochemical Routes for Green Hydrogen: Water and Hydrogen Sulfide Electrolysis, Purdue-International Workshop on Green Hydrogen and Hydrogen, Purdue, IN, US.
9. Keynote, Aug. 2025, Title: Catalysis by Design: What Theory and Computation Reveal, Electrochemical Society (ECS) Young Electrochemist, University of British Columbia, Vancouver, Canada.
10. Keynote, Jun. 2025, Title: Computational Discovery of Materials for Selective Electrosynthesis of H₂O₂, 13th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Oslo, Norway.
11. Invited, May 2025, Title: Computational Discovery of Catalysts for Electrosynthesis of Chemicals, Department of Materials, Imperial College London, London, UK.
12. Keynote, May 2025, Title: Computational Discovery of Catalysts for Clean Chemical Production, NanoLytica Spring Symposium, Simon Fraser University, BC, Canada
13. Plenary, Apr. 2025, Title: Computational Catalysis: Guiding the Transition to Clean Energy, International Conference on Shaping the Energy Future: Challenges & Opportunities (SEFCO-2025), CSIR - Indian Institute of Petroleum, Dehradun, Uttarakhand, India.
14. Keynote, Feb. 13, 2025, Title: Digital Chemistry for Clean Energy Transformation, “Podium for Science” seminar series, National Research Council Canada, Vancouver, BC.
15. Plenary, Nov. 2024, Title: Can Digital Chemistry help solve Our Grand Challenges with Energy and Environment, Cafe Scientifique 2024, SFU’s public seminar series from the Faculty of Science.
16. Keynote, Nov. 2024, Title: Computationally Driven Selectivity Descriptor for Electrochemical Synthesis of H2O2. Materials for Sustainable Development Conference (MATSUS24), Lausanne, Switzerland.
17. Keynote, September 2024, Title: Advanced Materials for Electrocatalysis. Brazilian Materials Research Society (B-MRS), Santos, Brazil.
18. Invited, May 2024, Title: Computational Catalysis for Atomic-Scale Understanding and Design of Catalysts for Clean Energy Transformation, Department of Chemistry, York University, Toronto, ON.
19. Invited, May 2024, Title: Computational Catalysis for Atomic-Scale Understanding and Design of Catalysts for Clean Energy Transformation, Department of Chemistry, Queen’s University, Kingston, ON.
20. Award Lecture, May 2024, Title: Digital Chemistry for Atomic-Scale Understanding and Design of Catalysts for Clean Energy Transformation. Waterloo Institute of Nanotechnology, University of Waterloo, Waterloo, ON.
21. Keynote, March 2024, Title: Computational Design of Two-dimensional Materials for Electrosynthesis of H2O2. Materials for Sustainable Development Conference (MATSUS24), Barcelona, Spain.
22. Keynote, March 2024, Title: Computational Screening of Non-copper Based Catalysts for CO2 Reduction Reaction. The Materials for Sustainable Development Conference (MATSUS24), Barcelona, Spain.
23. Keynote, Nov. 2023, Title: Computational Screening of Non-Copper Based Catalysts for CO2 Reduction Reaction. Materials Research Society (MRS), Boston, MA, USA.
24. Keynote, Nov. 2023, Title: Designing Two-Dimensional Materials for Electrocatalysis. American Institute of Chemical Engineers (AICHE) Annual Meeting, Orlando, FL, USA.
25. Invited, Jul. 2023, Title: Catalyst Discovery for Clean Energy Transformation Using Computational Material Design. Department of Chemical Engineering, Chulalongkorn University, Bangkok, Thailand.
26. Award Lecture, Jun. 2023, Title: Advanced Catalyst Discovery for Clean Energy Transformation Using Computational Material Design. Canadian Chemistry Conference and Exhibition (CCCE), Vancouver, BC.
27. Keynote, Apr. 2023, Title: Computational Screening of Non-copper Based Catalysts for CO2 Reduction Reaction. Spring Symposium of the Canadian Section of the Electrochemical Society (ECS), Queen’s University, Kingston, ON.
28. Invited, Mar. 2023, Title: Catalyst Discovery for Clean Energy Transformation Using Computational Material Design, Department of Materials, Imperial College London (ICL), London, UK.
29. Invited, Feb. 2023, Title: Advanced Computational Catalysis for Clean Energy Transformation and Chemical Synthesis, Department of Chemical Engineering, McMaster University, Hamilton, ON.
30. Plenary, Jan. 2023, Title: Hydrogen Peroxide, an Oxidant or a Potential Fuel for Next Generation Batteries, International Conference on Energy Conversion and Storage, International Conference on Energy Conversion and Storage (IECS), Chennai, India.
31. Invited, Jan. 2023, Title: Catalyst Discovery for Clean Energy Transformation Using Computational Material Design. Department of Chemical Engineering, Indian Institute of Technology (IIT) Delhi, India.