For a full list of publications please visit Dr. Siahrostami's Google Scholar.

2020  2019   2018   2017  2016   2015   2014   2013

Researchers from Siahrostami's group are underlined, corresponding author(s) denoted by *.


15. Kreider, M. E.; Stevens, M. B.; Gallo, A.; Abroshan, H.; Back, S.; Siahrostami, S.; Nørskov, J.; King, L. A., Jaramillo, T. F. Oxidized Surface Layer on Transition Metal Nitrides: Active Catalysts for the Oxygen Reduction Reaction, US Patent, 16/420890, Publication Date: 11/05/2020. [DOI]

14. 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, 1002910036. [DOI]

13. 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. [DOI]

12. 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. (Just accepted)

11. Shi, X.; Back, S.; Gill, T. M.; Siahrostami, S.*; Zheng, Z. Electrochemical Synthesis of H2O2 by Two-Electron Water Oxidation Reaction, Chem 2020. [DOI]

10. 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. [DOI]

9. 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. [DOI]

8. Mostaghimi, A. H.; 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. [DOI] (Invited)

7. 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. [DOI]

​​6. 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. [DOI] (Invited)

​​5. 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. [DOI]

​​4. Chang, Q.; Zhang, P.; Mostaghimi, A.B.H.; 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. [DOI]

​​​3. 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. [DOI]

2. 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. [DOI]

1. 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. [DOI]


8. 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", Nat. Commun. 2019, 10, 3997. [DOI]


7. Zhao, W.; Bothra, P.; Lu, Z.; Li, Y.; Mei, L.; Liu, K.; Zhao, Z.; Chen, G.; Back, S.; Siahrostami, S.; Kulkarni, A.; Nørskov, J.K.; Bajdich, M.; Cui, Y. “Improved Oxygen Reduction Reaction Activity of Nanostructured CoS2 through Electrochemical Tuning” ACS Appl. Energy Mater. 2019, 2, 8605−8614. [DOI]

6. Kreider, M.; 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 the Oxygen Reduction Reaction, ACS Appl. Mater. Interfaces 2019. [DOI]

5. Kelly, S.; Shi, X.; Back, S.; Vallez, L.; Park, S.; Siahrostami, S.*; Zheng*, X.; Nørskov*, J. ZnO as an Active and Selective Catalyst for Electrochemical Water Oxidation to Hydrogen Peroxide. ACS Catal. 2019, 9, 4593–4599. [DOI]

4. 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. [DOI]


3. Siahrostami, S.* Designing Carbon-Based Materials for Efficient Electrochemical Reduction of CO2. Ind. Eng. Chem. Res. 2019, 58 (2), 879–885. (Invited Manuscript) [DOI]


2. 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. [DOI]


1. 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. [DOI]


15. 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 Manuscript) [DOI]

​14. Anand, M; Siahrostami, S.*; Nørskov, J. K.* Exploring the Effect of Gold Support on the Oxygen Reduction Reaction Activity of Metal Porphycenes. ChemCatChem 2018, 10, 5505–5510. [DOI]

13. Patel, A. M.; 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. [DOI]


12. 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. [DOI]

11. 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. [DOI]


10. 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. [DOI]


9. Cai, Z.; Zhou, D.; Wang, M.; Bak, S.-M.; Wu, Y.; Wu, Z.; Tian, Y.; Xiong, X.; Li, Y.; Liu, W.; et al. Introducing Fe2+ into Nickel-Iron Layered Double Hydroxide: Local Structure Modulated Water Oxidation Activity. Angew. Chemie. 2018, 130, 9536–9540. [DOI]


8. 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. Oxidized Carbon Materials for High-efficient Oxygen Reduction to Hydrogen Peroxide, Nat. Catal. 2018, 1, 156–162. [DOI]


7. 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. [DOI]

6. Back, S.; Kulkarni, A.; Siahrostami, S.*; Single Metal Atoms Implanted in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Application. ChemCatChem 2018, 10, 3034–3039. [DOI]


5. 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. [DOI]


4. 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 Manuscript) [DOI]


3. 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. [DOI]


2. 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. [DOI]


1. 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. [DOI]




10. 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. [DOI]


9. 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 Manuscript). [DOI]


8. Shi, X.; Siahrostami, S.; Li, G.; 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. [DOI]


7. 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. Transition Metal Atoms in a Graphene Shell as Active Centers for Highly Efficient Artificial Photosynthesis, Chem, 2017, 3, 950–960. [DOI]


6. Siahrostami, S.*; Li, G.; Nørskov, J.K.; Studt, F. Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes, Catal. Let. 2017, 147, 2689–2696. [DOI]


5. 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 Research, 2017, 11 (3), 1358–1368. [DOI]


4. 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. [DOI]


3. 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 Research 2017, 10, 1163–1177. [DOI]


2.Siahrostami, S.; Li, G.-L.; Viswanathan, V.; Nørskov, J. K. One- or Two-Electron Water Oxidation, Hydroxyl Radical, or H2O2 Evolution, J. Phys. Chem. Let. 2017, 8, 1157–1160. [DOI]


1. 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, Reaction Chemistry and Engineering 2017, 2, 239–245. [DOI]



5. 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. [DOI]


4. 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. Let. 2016, 146 (10), 1917–1921. [DOI]


3. 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. [DOI]


2. 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, ChemCatChem 2016, 8 (4), 767–772. [DOI]


1. 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. [DOI]


Siahrostami, S.; Vojvodic, A. Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides, J. Phys. Chem. C 2015, 119 (2), 1032–1037. [DOI]



3. 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 Letters 2014, 14 (3), 1603–1608. [DOI]


2. 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, Catalysis Science & Technology 2014, 4 (8), 2427. [DOI]


1. 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. [DOI]



5. 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, Nature Materials 2013, 12 (12), 1137–1143. [DOI]


4. 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 Transactions 2013, 58 (2), 53–62. [DOI]


3. 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, Journal of the Southern African Institute of Mining and Metallurgy 2013, 113 (8), 1–2. [DOI]


2. Siahrostami, S.; Björketun, M. E.; Strasser, P.; Greeley, J.; Rossmeisl, J. Tandem Cathode for Proton Exchange Membrane Fuel Cells, Physical Chemistry Chemical Physics 2013, 15 (23), 9326–9334. [DOI]


1. 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, Physical Chemistry Chemical Physics 2013, 15 (17), 6416–6421. [DOI]



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. [DOI]


Pakiari, A. H.; Siahrostami, S.; Ziegler, T. An Insight into Microscopic Properties of Aprotic Ionic Liquids: A DFT Study, Journal of Molecular Structucture THEOCHEM 2010, 955 (1–3), 47–52. [DOI]


Pakiari, A. H.; Siahrostami, S.; Mohajeri, A. Application of Density Functional Theory for Evaluation of Standard Two-Electron Reduction Potentials in Some Quinone Derivatives, Journal of Molecular Structucture THEOCHEM 2008, 870 (1–3), 10 –14. [DOI]


Namazian, M.; Siahrostami, S.; Coote, M. L. Electron Affinity and Redox Potential of Tetrafluoro-P-Benzoquinone: A Theoretical Study, Journal of Fluorine Chemistry 2008, 129 (3), 222–225. [DOI]


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, Journal of Molecular Structucture THEOCHEM 2006, 759 (1–3), 245–247. [DOI]