{"id":40,"date":"2024-09-24T15:19:58","date_gmt":"2024-09-24T20:19:58","guid":{"rendered":"https:\/\/wpdev.acsu.buffalo.edu\/jiayu-peng-lab\/?page_id=40"},"modified":"2026-04-06T02:17:18","modified_gmt":"2026-04-06T02:17:18","slug":"publications","status":"publish","type":"page","link":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\n
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More information can be found at Google Scholar<\/a> and ORCID<\/a><\/p>\n\n\n\n

\u2020 = equal contribution | * = corresponding authorship | #<\/sup> = graduate student mentee | &<\/sup> = postdoctoral mentee | ^<\/sup> = undergraduate researcher mentee<\/p>\n<\/div>\n\n\n\n

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<\/p>\n\n\n\n

Preprint<\/strong><\/p>\n\n\n\n

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  1. H. Xin*, J.R. Kitchin*, N. L\u00f3pez*, N.M. Schweitzer*, M. Abolhasani, N. Artrith, L. \u00c1rnad\u00f3ttir, K. Choudhary, R. Ding, A.I. Frenkel, J.A. Gauthier, B.R. Goldsmith, A.B. Farimani, L.C. Grabow, G.T.K.K. Gunasooriya, G. Hu, T.R. Josephson, H.J. Kulik, R. Kumar, T. Laino, H. Li, X.-Y. Li, W. Li, S. Linic, C. Liu, C. Liu, F. Liu, M. Liu, P. Ma, A.J. Medford, S. Mukhopadhyay, P. Ou, C. Paolucci, J. Peng<\/span>, C. Phillips, M.D. Porosoff, L. Qi, A.S. Rosen, S. Sun, T. Szilv\u00e1si, J. Voss, S. Wang, X. Wang, K. Winther, Q. Wu, D. Zhang, and Z. Zhang, \u201cTransparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines<\/a>,\u201d preprint at ChemRxiv<\/em><\/li>\n\n\n\n
  2. J. Peng\u2020<\/span>, J. Damewood\u2020, J. Karaguesian\u2020, J.R. Lunger, and R. G\u00f3mez-Bombarelli*, \u201cLearning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks<\/a>,\u201d preprint at arXiv<\/em><\/li>\n<\/ol>\n<\/div>\n\n\n\n
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    <\/p>\n\n\n\n

    In Press & Published<\/strong><\/p>\n\n\n\n

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    1. Y. Zhuang, X. Yang, C. Zhang, X. Jia, D. Zhang, M. Li, T. Yao, J. Peng<\/span>, Z. Gao, W. Yang*, and H. Li*, \u201cMaterials Databases: Foundations of Modern Digital Materials<\/a>,\u201d Precision Chemistry<\/strong><\/em> (2026) DOI: 10.1021\/prechem.5c00449<\/li>\n\n\n\n
    2. D. Zhang\u2020, Y. Chen\u2020*, C. Liu#<\/sup>, Y. Liu, H. Xin, J. Peng*<\/span>, P. Ou*, and H. Li*, \u201cAccelerating Catalyst Materials Discovery with Large Artificial Intelligence Models<\/a>,\u201d Angewandte Chemie International Edition<\/em><\/strong> (2026) DOI: 10.1002\/anie.202526150<\/li>\n\n\n\n
    3. H. Xin*, J.R. Kitchin*, N. L\u00f3pez*, 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<\/span>, C. Phillips, J. Qian, L. Qi, W.J. Shaw, Z.W. Ulissi, S. Wang, and X. Wang, \u201cRoadmap for Transforming Heterogeneous Catalysis with Artificial Intelligence<\/a>,\u201d Nature Catalysis<\/strong><\/em><\/em> 9, 102\u2013111 (2026)<\/li>\n\n\n\n
    4. D.J. Zheng, K. McCormack, J. Peng<\/span>, R. Garcia-Diez, E. Kataev, F. Schwarz, S. Nehzati, J. Thyr, W. Quevedo-Garz\u00f3n, B. Howchen, M. B\u00e4r, Y. Rom\u00e1n-Leshkov, Y. Shao-Horn*, and M. G\u00f6rlin*, \u201cLattice Oxygen Exchange Pathways in Nickel-Iron Metal-Organic Framework-Based Oxygen Evolution Electrocatalysts<\/a>,\u201d ACS Applied Materials & Interfaces<\/em><\/strong> 18, 1062\u20131076 (2026)<\/li>\n\n\n\n
    5. J. Peng*<\/span>, C. Liu#<\/sup>, Y. Luo#<\/sup>, and K. Dandapat^<\/sup>, \u201cAccelerating Multimetallic Catalyst Discovery with Robotics and Agentic AI<\/a>,\u201d AI Agent<\/strong><\/em> 1, 5 (2025)<\/li>\n\n\n\n
    6. J. Peng*<\/span>, \u201cToward Data-Driven Predictive Modeling of Electrocatalyst Stability and Surface Reconstruction<\/a>,\u201d The Journal of Chemical Physics<\/strong><\/em> 163, 040902 (2025)<\/li>\n\n\n\n
    7. X. Du, M. Liu, J. Peng<\/span>, H. Chun, A. Hoffman, B. Yildiz, L. Li, M.Z. Bazant, and R. G\u00f3mez-Bombarelli*, \u201cAccelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces<\/a>,\u201d ACS Central Science<\/strong><\/em> 11, 1558\u22121572 (2025)<\/li>\n\n\n\n
    8. J. Nam, J. Peng<\/span>, and R. G\u00f3mez-Bombarelli*, \u201cInterpolation and Differentiation of Alchemical Degrees of Freedom in Machine Learning Interatomic Potentials<\/a>,\u201d Nature Communications<\/strong><\/em> 16, 4350 (2025)<\/li>\n\n\n\n
    9. D.J. Zheng, H. Iriawan, R. Pant, C.J. Eom, H. Xu, J. Peng<\/span>, C. Arase, I. Takeuchi, Y. Rom\u00e1n-Leshkov, and Y. Shao-Horn*, \u201cIn Situ Fluorescence Imaging of Oxygen Evolution on Epitaxial Perovskite Films with Composition Gradients<\/a>,\u201d ACS Catalysis<\/strong><\/em> 15, 8776\u20138787 (2025)<\/li>\n\n\n\n
    10. T. Wang\u2020, H. Iriawan\u2020, J. Peng*<\/span>, R.R. Rao*, B. Huang, D.J. Zheng, D. Menga, A. Aggarwal, S. Yuan, C.J. Eom, Y. Zhang, K. McCormack, Y. Rom\u00e1n-Leshkov, J. Grossman, and Y. Shao-Horn*, \u201cConfined Water for Catalysis: Thermodynamic Properties and Reaction Kinetics<\/a>,\u201d Chemical Reviews<\/em><\/strong> 125, 1420\u20131467 (2025)<\/li>\n\n\n\n
    11. D.J. Zheng\u2020, J. Peng\u2020*<\/span>, K. McCormack, H. Xu, J.S. Kang, Z. Wang, Z. Ren, J. Li, Y. Rom\u00e1n-Leshkov*, and Y. Shao-Horn*, \u201cUniting Activity Design Principles of Anode Catalysts for Direct Liquid Fuel Cells<\/a>,\u201d EES Catalysis<\/strong><\/em> 2, 1186\u20131209 (2024)<\/li>\n\n\n\n
    12. J. Peng<\/span>, J. Damewood, and R. G\u00f3mez-Bombarelli*, \u201cData-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides<\/a>,\u201d Cell Reports Physical Science<\/strong><\/em> 5, 101942 (2024)<\/li>\n\n\n\n
    13. J.R. Lunger, J. Karaguesian, H. Chun, J. Peng<\/span>, Y. Tseo, C.H. Shan, B. Han, Y. Shao-Horn*, and R. G\u00f3mez-Bombarelli*, \u201cTowards Atom-Level Understanding of Metal Oxide Catalysts for the Oxygen Evolution Reaction with Machine Learning<\/a>,\u201d npj Computational Materials<\/strong><\/em> 10, 80 (2024)<\/li>\n\n\n\n
    14. M.T. McDowell, H. Xiong, M. Nazemi, J. Peng<\/span>, J.L. Lutkenhaus, R. Wang, A. Djire, A. Sankaran, J. Leem, and Y. Gogotsi, \u201cNanomaterials in the Future of Energy Research<\/a>,\u201d Cell Reports Physical Science<\/strong><\/em> 4, 101605 (2023)<\/li>\n\n\n\n
    15. J. Damewood, J. Karaguesian, J.R. Lunger, A.R. Tan, M. Xie, J. Peng, <\/span>and R. G\u00f3mez-Bombarelli*, \u201cRepresentations of Materials for Machine Learning<\/a>,\u201d Annual Review of Materials Research<\/strong><\/em> 53, 399\u2013426 (2023)<\/li>\n\n\n\n
    16. D.J. Zheng\u2020, M. G\u00f6rlin\u2020, K. McCormack, J. Kim, J. Peng<\/span>, H. Xu, X. Ma, J.M. LeBeau, R.A. Fischer, Y. Rom\u00e1n-Leshkov*, and Y. Shao-Horn*, \u201cLinker-Dependent Stability of Metal-Hydroxide Organic Frameworks for Oxygen Evolution<\/a>,\u201d Chemistry of Materials<\/strong><\/em> 35, 5017\u20135031 (2023)<\/li>\n\n\n\n
    17. J. Peng<\/span>, J.J. Giner-Sanz, L. Giordano, W.P. Mounfield, G.M. Leverick, Y. Yu, Y. Rom\u00e1n-Leshkov*, and Y. Shao-Horn*, \u201cDesign Principles for Transition Metal Nitride Stability and Ammonia Generation in Acid<\/a>,\u201d Joule<\/strong><\/em> 7, 150\u2013167 (2023)<\/li>\n\n\n\n
    18. J. Peng<\/span>, 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. G\u00f3mez-Bombarelli*, and Y. Shao-Horn*, \u201cHuman- and Machine-Centred Designs of Molecules and Materials for Sustainability and Decarbonization<\/a>,\u201d Nature Reviews Materials<\/strong><\/em> 7, 991\u20131009 (2022)<\/li>\n\n\n\n
    19. J. Peng*<\/span>, L. Giordano, T.C. Davenport, and Y. Shao-Horn*, \u201cStability Design Principles of Manganese-Based Oxides in Acid<\/a>,\u201d Chemistry of Materials<\/strong><\/em> 34, 7774\u20137787 (2022)<\/li>\n\n\n\n
    20. M.B. Stevens, M. Anand, M.E. Kreider, E.K. Price, J.Z. Zeled\u00f3n, L. Wang, J. Peng<\/span>, H. Li, J.M. Gregoire, J. Hummelsh\u00f8j, T.F. Jaramillo, H. Jia, J.K. N\u00f8rskov, Y. Rom\u00e1n-Leshkov, Y. Shao-Horn, B. Storey, S.K. Suram, S.B. Torrisi, and J. Montoya*, \u201cNew Challenges in Oxygen Reduction Catalysis: A Consortium Retrospective to Inform Future Research<\/a>,\u201d Energy & Environmental Science<\/strong><\/em> 15, 3775\u20133794 (2022)<\/li>\n\n\n\n
    21. S. Yuan, J. Peng<\/span>, Y. Zhang, D.J. Zheng, S. Bagi, T. Wang, Y. Rom\u00e1n-Leshkov*, and Y. Shao-Horn*, \u201cTuning the Catalytic Activity of Fe-Phthalocyanine-Based Catalysts for Oxygen Reduction Reaction by Ligand Functionalization,<\/a>\u201d ACS Catalysis<\/strong><\/em> 12, 7278\u20137287 (2022)<\/li>\n\n\n\n
    22. J.R. Lunger, N. Lutz, J. Peng<\/span>, M. Bajdich*, and Y. Shao-Horn*, \u201cCation-Dependent Multi-Electron Kinetics of Metal Oxide Splitting<\/a>,\u201d Chemistry of Materials<\/strong><\/em> 34, 3872\u20133881 (2022)<\/li>\n\n\n\n
    23. S. Yuan\u2020, J. Peng\u2020<\/span>, B. Cai\u2020, Z. Huang, A.T. Garcia-Esparza, D. Sokaras, Y. Zhang, L. Giordano, K. Akkiraju, Y. Zhu, R. H\u00fcbner, X. Zou, Y. Rom\u00e1n-Leshkov*, and Y. Shao-Horn*, \u201cTunable Metal Hydroxide\u2013Organic Frameworks for Catalysing Oxygen Evolution<\/a>,\u201d Nature Materials<\/strong><\/em> 21, 673\u2013680 (2022)<\/li>\n\n\n\n
    24. T.-H. Shen, L. Spillane, J. Peng<\/span>, Y. Shao-Horn, and V. Tileli*, \u201cSwitchable Wetting of Oxygen Evolving Oxide Catalysts<\/a>,\u201d Nature Catalysis<\/strong><\/em> 5, 30\u201336 (2022)<\/li>\n\n\n\n
    25. J. Peng*<\/span>, J.K. Damewood, J. Karaguesian, R. G\u00f3mez-Bombarelli*, and Y. Shao-Horn, \u201cNavigating Multimetallic Catalyst Space with Bayesian Optimization<\/a>,\u201d Joule<\/strong><\/em> 5, 3069\u20133071 (2021)<\/li>\n\n\n\n
    26. R.R. Rao*, B. Huang, Y. Katayama, J. Hwang, T. Kawaguchi, J.R. Lunger, J. Peng<\/span>, Y. Zhang, A. Morinaga, H. Zhou, H. You, and Y. Shao-Horn*, \u201cpH- and Cation-Dependent Water Oxidation on Rutile RuO2<\/sub>(110),<\/a>\u201d The Journal of Physical Chemistry C<\/strong><\/em> 125, 8195\u20138207 (2021)<\/li>\n\n\n\n
    27. S. Yuan, Y. Li, J. Peng<\/span>, Y.M. Questell-Santiago, K. Akkiraju, L. Giordano, D.J. Zheng, S. Bagi, Y. Rom\u00e1n-Leshkov*, and Y. Shao-Horn*, \u201cConversion of Methane into Liquid Fuels\u2014Bridging Thermal Catalysis with Electrocatalysis<\/a>,\u201d Advanced Energy Materials<\/strong><\/em> 10, 2002154 (2020)<\/li>\n\n\n\n
    28. T.-H. Shen, L. Spillane, J. Vavra, T.H.M. Pham, J. Peng<\/span>, Y. Shao-Horn, and V. Tileli*, \u201cOxygen Evolution Reaction in Ba0.5<\/sub>Sr0.5<\/sub>Co0.8<\/sub>Fe0.2<\/sub>O3\u2212\u03b4<\/sub> Aided by Intrinsic Co\/Fe Spinel-Like Surface<\/a>,\u201d Journal of the American Chemical Society<\/strong><\/em> 142, 15876\u201315883 (2020)<\/li>\n\n\n\n
    29. D.A. Kuznetsov\u2020, J. Peng\u2020<\/span>, L. Giordano, Y. Rom\u00e1n-Leshkov, and Y. Shao-Horn*, \u201cBismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution<\/a>,\u201d The Journal of Physical Chemistry C<\/strong><\/em> 124, 6562\u20136570 (2020)<\/li>\n\n\n\n
    30. S. Yuan*, J. Peng<\/span>, Y. Zhang, and Y. Shao-Horn*, \u201cStability Trend of Metal\u2013Organic Frameworks with Heterometal-Modified Hexanuclear Zr Building Units<\/a>,\u201d The Journal of Physical Chemistry C<\/strong><\/em> 123, 28266\u201328274 (2019)<\/li>\n\n\n\n
    31. C. Wei\u2020, R.R. Rao\u2020, J. Peng<\/span>, B. Huang, I.E.L. Stephens, M. Risch, Z.J. Xu*, and Y. Shao-Horn*, \u201cRecommended Practices and Benchmark Activity for Hydrogen and Oxygen Electrocatalysis in Water Splitting and Fuel Cells<\/a>,\u201d Advanced Materials<\/strong><\/em> 31, 1806296 (2019)<\/li>\n\n\n\n
    32. R. He\u2020, J. Hua\u2020, A. Zhang, C. Wang, J. Peng<\/span>, W. Chen, and J. Zeng*, \u201cMolybdenum Disulfide\u2013Black Phosphorus Hybrid Nanosheets as a Superior Catalyst for Electrochemical Hydrogen Evolution<\/a>,\u201d Nano Letters<\/strong><\/em> 17, 4311\u20134316 (2017)<\/li>\n<\/ol>\n<\/div>\n\n\n\n
      \n

      <\/p>\n\n\n\n

      Patents<\/strong><\/p>\n\n\n\n

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      1. Y. Shao-Horn, Y. Rom\u00e1n-Leshkov, and J. Peng<\/span>, \u201cTransition Metal Nitrides as Solid Carriers for Ammonia Storage,\u201d U.S. Patent 11\/958,752<\/li>\n\n\n\n
      2. Y. Shao-Horn, Y. Rom\u00e1n-Leshkov, D.A. Kuznetsov, L. Giordano, and J. Peng<\/span>, \u201cPerovskites for Catalyzing Oxygen,\u201d U.S. Patent 11\/220,753<\/li>\n<\/ol>\n<\/div>\n\n\n\n

        <\/p>\n","protected":false},"excerpt":{"rendered":"

        More information can be found at Google Scholar and ORCID \u2020 = equal contribution | * = corresponding authorship | # = graduate student mentee | & = postdoctoral mentee … <\/p>\n

        Continue reading “Publications”<\/span><\/a><\/p>\n","protected":false},"author":605,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-40","page","type-page","status-publish","hentry","entry"],"_links":{"self":[{"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/pages\/40","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/users\/605"}],"replies":[{"embeddable":true,"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/comments?post=40"}],"version-history":[{"count":99,"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/pages\/40\/revisions"}],"predecessor-version":[{"id":1015,"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/pages\/40\/revisions\/1015"}],"wp:attachment":[{"href":"https:\/\/ubwp.buffalo.edu\/jiayu-peng-lab\/wp-json\/wp\/v2\/media?parent=40"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}