University at Buffalo

Publications

More information can be found at Google Scholar and ORCID

† = equal contribution | * = corresponding authorship | # = graduate student mentee | & = postdoctoral mentee | ^ = undergraduate researcher mentee

Preprint

  1. J. Peng†, J. Damewood†, J. Karaguesian†, J.R. Lunger, and R. GĂłmez-Bombarelli*, “Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks,” preprint at arXiv 

In Press & Published

  1. D.J. Zheng, K. McCormack, J. Peng, R. Garcia-Diez, E. Kataev, F. Schwarz, S. Nehzati, W. Quevedo-Garzón, B. Howchen, M. Bär, Y. Román-Leshkov, Y. Shao-Horn*, and M. Görlin*, “Lattice Oxygen Exchange Pathways in Nickel-Iron Metal-Organic Framework-Based Oxygen Evolution Electrocatalysts,” in press at ACS Applied Materials & Interfaces
  2. H. Xin*, J.R. Kitchin*, N. López*, N.M. Schweitzer*, N. Artrith, F. Che, L.C. Grabow, G.T.K.K. Gunasooriya, T. Laino, H. Li, S. Linic, A.J. Medford, R.J. Meyer, J. Peng, C. Phillips, J. Qian, L. Qi, W.J. Shaw, Z.W. Ulissi, S. Wang, and X. Wang, “Roadmap for Transforming Heterogeneous Catalysis with Artificial Intelligence,” in press at Nature Catalysis
  3. J. Peng*, C. Liu#, Y. Luo#, and K. Dandapat^, “Accelerating Multimetallic Catalyst Discovery with Robotics and Agentic AI,” AI Agent 1, 5 (2025)
  4. J. Peng*, “Toward Data-Driven Predictive Modeling of Electrocatalyst Stability and Surface Reconstruction,” The Journal of Chemical Physics 163, 040902 (2025)
  5. X. Du, M. Liu, J. Peng, H. Chun, A. Hoffman, B. Yildiz, L. Li, M.Z. Bazant, and R. Gómez-Bombarelli*, “Accelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces,” ACS Central Science 11, 1558−1572 (2025)
  6. J. Nam, J. Peng, and R. GĂłmez-Bombarelli*, “Interpolation and Differentiation of Alchemical Degrees of Freedom in Machine Learning Interatomic Potentials,” Nature Communications 16, 4350 (2025)
  7. D.J. Zheng, H. Iriawan, R. Pant, C.J. Eom, H. Xu, J. Peng, C. Arase, I. Takeuchi, Y. Román-Leshkov, and Y. Shao-Horn*, “In Situ Fluorescence Imaging of Oxygen Evolution on Epitaxial Perovskite Films with Composition Gradients,” ACS Catalysis 15, 8776–8787 (2025)
  8. T. Wang†, H. Iriawan†, J. Peng*, R.R. Rao*, B. Huang, D.J. Zheng, D. Menga, A. Aggarwal, S. Yuan, C.J. Eom, Y. Zhang, K. McCormack, Y. Román-Leshkov, J. Grossman, and Y. Shao-Horn*, “Confined Water for Catalysis: Thermodynamic Properties and Reaction Kinetics,” Chemical Reviews 125, 1420–1467 (2025)
  9. D.J. Zheng†, J. Peng†*, K. McCormack, H. Xu, J.S. Kang, Z. Wang, Z. Ren, J. Li, Y. Román-Leshkov*, and Y. Shao-Horn*, “Uniting Activity Design Principles of Anode Catalysts for Direct Liquid Fuel Cells,” EES Catalysis 2, 1186–1209 (2024)
  10. J. Peng, J. Damewood, and R. Gómez-Bombarelli*, “Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides,” Cell Reports Physical Science 5, 101942 (2024)
  11. J.R. Lunger, J. Karaguesian, H. Chun, J. Peng, Y. Tseo, C.H. Shan, B. Han, Y. Shao-Horn*, and R. Gómez-Bombarelli*, “Towards Atom-Level Understanding of Metal Oxide Catalysts for the Oxygen Evolution Reaction with Machine Learning,” npj Computational Materials 10, 80 (2024)
  12. M.T. McDowell, H. Xiong, M. Nazemi, J. Peng, J.L. Lutkenhaus, R. Wang, A. Djire, A. Sankaran, J. Leem, and Y. Gogotsi, “Nanomaterials in the Future of Energy Research,” Cell Reports Physical Science 4, 101605 (2023)
  13. J. Damewood, J. Karaguesian, J.R. Lunger, A.R. Tan, M. Xie, J. Peng, and R. Gómez-Bombarelli*, “Representations of Materials for Machine Learning,” Annual Review of Materials Research 53, 399–426 (2023)
  14. D.J. Zheng†, M. Görlin†, K. McCormack, J. Kim, J. Peng, H. Xu, X. Ma, J.M. LeBeau, R.A. Fischer, Y. Román-Leshkov*, and Y. Shao-Horn*, “Linker-Dependent Stability of Metal-Hydroxide Organic Frameworks for Oxygen Evolution,” Chemistry of Materials 35, 5017–5031 (2023)
  15. J. Peng, J.J. Giner-Sanz, L. Giordano, W.P. Mounfield, G.M. Leverick, Y. Yu, Y. Román-Leshkov*, and Y. Shao-Horn*, “Design Principles for Transition Metal Nitride Stability and Ammonia Generation in Acid,” Joule 7, 150–167 (2023)
  16. J. Peng, D. Schwalbe-Koda, K. Akkiraju, T. Xie, L. Giordano, Y. Yu, C.J. Eom, J.R. Lunger, D.J. Zheng, R.R. Rao, S. Muy, J.C. Grossman, K. Reuter, R. Gómez-Bombarelli*, and Y. Shao-Horn*, “Human- and Machine-Centred Designs of Molecules and Materials for Sustainability and Decarbonization,” Nature Reviews Materials 7, 991–1009 (2022)
  17. J. Peng*, L. Giordano, T.C. Davenport, and Y. Shao-Horn*, “Stability Design Principles of Manganese-Based Oxides in Acid,” Chemistry of Materials 34, 7774–7787 (2022)
  18. M.B. Stevens, M. Anand, M.E. Kreider, E.K. Price, J.Z. Zeledón, L. Wang, J. Peng, H. Li, J.M. Gregoire, J. Hummelshøj, T.F. Jaramillo, H. Jia, J.K. Nørskov, Y. Román-Leshkov, Y. Shao-Horn, B. Storey, S.K. Suram, S.B. Torrisi, and J. Montoya*, “New Challenges in Oxygen Reduction Catalysis: A Consortium Retrospective to Inform Future Research,” Energy & Environmental Science 15, 3775–3794 (2022)
  19. S. Yuan, J. Peng, Y. Zhang, D.J. Zheng, S. Bagi, T. Wang, Y. Román-Leshkov*, and Y. Shao-Horn*, “Tuning the Catalytic Activity of Fe-Phthalocyanine-Based Catalysts for Oxygen Reduction Reaction by Ligand Functionalization,” ACS Catalysis 12, 7278–7287 (2022)
  20. J.R. Lunger, N. Lutz, J. Peng, M. Bajdich*, and Y. Shao-Horn*, “Cation-Dependent Multi-Electron Kinetics of Metal Oxide Splitting,” Chemistry of Materials 34, 3872–3881 (2022)
  21. S. Yuan†, J. Peng†, B. Cai†, Z. Huang, A.T. Garcia-Esparza, D. Sokaras, Y. Zhang, L. Giordano, K. Akkiraju, Y. Zhu, R. Hübner, X. Zou, Y. Román-Leshkov*, and Y. Shao-Horn*, “Tunable Metal Hydroxide–Organic Frameworks for Catalysing Oxygen Evolution,” Nature Materials 21, 673–680 (2022)
  22. T.-H. Shen, L. Spillane, J. Peng, Y. Shao-Horn, and V. Tileli*, “Switchable Wetting of Oxygen Evolving Oxide Catalysts,” Nature Catalysis 5, 30–36 (2022)
  23. J. Peng*, J.K. Damewood, J. Karaguesian, R. Gómez-Bombarelli*, and Y. Shao-Horn, “Navigating Multimetallic Catalyst Space with Bayesian Optimization,” Joule 5, 3069–3071 (2021)
  24. R.R. Rao*, B. Huang, Y. Katayama, J. Hwang, T. Kawaguchi, J.R. Lunger, J. Peng, Y. Zhang, A. Morinaga, H. Zhou, H. You, and Y. Shao-Horn*, “pH- and Cation-Dependent Water Oxidation on Rutile RuO2(110),” The Journal of Physical Chemistry C 125, 8195–8207 (2021)
  25. S. Yuan, Y. Li, J. Peng, Y.M. Questell-Santiago, K. Akkiraju, L. Giordano, D.J. Zheng, S. Bagi, Y. Román-Leshkov*, and Y. Shao-Horn*, “Conversion of Methane into Liquid Fuels—Bridging Thermal Catalysis with Electrocatalysis,” Advanced Energy Materials 10, 2002154 (2020)
  26. T.-H. Shen, L. Spillane, J. Vavra, T.H.M. Pham, J. Peng, Y. Shao-Horn, and V. Tileli*, “Oxygen Evolution Reaction in Ba0.5Sr0.5Co0.8Fe0.2O3−δ Aided by Intrinsic Co/Fe Spinel-Like Surface,” Journal of the American Chemical Society 142, 15876–15883 (2020)
  27. D.A. Kuznetsov†, J. Peng†, L. Giordano, Y. Román-Leshkov, and Y. Shao-Horn*, “Bismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution,” The Journal of Physical Chemistry C 124, 6562–6570 (2020)
  28. S. Yuan*, J. Peng, Y. Zhang, and Y. Shao-Horn*, “Stability Trend of Metal–Organic Frameworks with Heterometal-Modified Hexanuclear Zr Building Units,” The Journal of Physical Chemistry C 123, 28266–28274 (2019)
  29. C. Wei†, R.R. Rao†, J. Peng, B. Huang, I.E.L. Stephens, M. Risch, Z.J. Xu*, and Y. Shao-Horn*, “Recommended Practices and Benchmark Activity for Hydrogen and Oxygen Electrocatalysis in Water Splitting and Fuel Cells,” Advanced Materials 31, 1806296 (2019)
  30. R. He†, J. Hua†, A. Zhang, C. Wang, J. Peng, W. Chen, and J. Zeng*, “Molybdenum Disulfide–Black Phosphorus Hybrid Nanosheets as a Superior Catalyst for Electrochemical Hydrogen Evolution,” Nano Letters 17, 4311–4316 (2017)

Patents

  1. Y. Shao-Horn, Y. Román-Leshkov, and J. Peng, “Transition Metal Nitrides as Solid Carriers for Ammonia Storage,” U.S. Patent 11/958,752
  2. Y. Shao-Horn, Y. Román-Leshkov, D.A. Kuznetsov, L. Giordano, and J. Peng, “Perovskites for Catalyzing Oxygen,” U.S. Patent 11/220,753