Publications

More information can be found at Google Scholar
† denotes equal contribution | * denotes corresponding authorship

Under review

  1. Uniting Activity Design Principles of Anode Catalysts for Direct Liquid Fuel Cells
    Daniel J. Zheng†,  Jiayu Peng†*, Kaylee McCormack, Hongbin Xu, Jin Soo Kang, Zhenshu Wang, Zhichu Ren, Ju Li, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    (Under review)
  2. Confined Water for Catalysis: Thermodynamic Properties and Reaction Kinetics
    Tao Wang, Reshma R. Rao*, Haldrian Iriawan,  Jiayu Peng, Botao Huang, Daniel J. Zheng, Davide Menga, Abhishek Aggarwal, Shuai Yuan, C. John Eom, Yirui Zhang, Kaylee McCormack, Yuriy Román-Leshkov, Jefferey Grossman, and Yang Shao-Horn*
    (Under review)

2024

  1. Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides
    Jiayu Peng, James Damewood, and Rafael Gómez-Bombarelli*
    Cell Reports Physical Science (2024)
  2. Towards Atom-Level Understanding of Metal Oxide Catalysts for the Oxygen Evolution Reaction with Machine Learning
    Jaclyn R. Lunger, Jessica Karaguesian, Hoje Chun,  Jiayu Peng, Yitong Tseo, Chung Hsuan Shan, Byungchan Han, Yang Shao-Horn*, and Rafael Gómez-Bombarelli*
    npj Computational Materials (2024)

2023

  1. Design Principles for Transition Metal Nitride Stability and Ammonia Generation in Acid
    Jiayu Peng, Juan J. Giner-Sanz, Livia Giordano, William P. Mounfield III, Graham M. Leverick, Yang Yu, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    Joule (2023)
  2. Nanomaterials in the Future of Energy Research
    Matthew T. McDowell, Hui Xiong, Mohammadreza Nazemi,  Jiayu Peng, Jodie L. Lutkenhaus, Ruocun Wang, Abdoulaye Djire, Abinaya Sankaran, Juyoung Leem, and Yury Gogotsi
    Cell Reports Physical Science (2023)
  3. Linker-Dependent Stability of Metal-Hydroxide Organic Frameworks for Oxygen Evolution
    Daniel J. Zheng†, Mikaela Görlin†, Kaylee McCormack, Junghwa Kim,  Jiayu Peng, Hongbin Xu, Xiaoxin Ma, James M. LeBeau, Roland A. Fischer, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    Chemistry of Materials (2023)
  4. Representations of Materials for Machine Learning
    James Damewood, Jessica Karaguesian, Jaclyn R. Lunger, Aik Rui Tan, Mingrou Xie,  Jiayu Peng, and Rafael Gómez-Bombarelli*
    Annual Review of Materials Research (2023)

2022

  1. Human- and Machine-Centred Designs of Molecules and Materials for Sustainability and Decarbonization
    Jiayu Peng, Daniel Schwalbe-Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez-Bombarelli*, and Yang Shao-Horn*
    Nature Reviews Materials (2022)
  2. Stability Design Principles of Manganese-Based Oxides in Acid
    Jiayu Peng*, Livia Giordano, Timothy C. Davenport, and Yang Shao-Horn*
    Chemistry of Materials (2022)
  3. Tunable Metal Hydroxide–Organic Frameworks for Catalysing Oxygen Evolution
    Shuai Yuan†,  Jiayu Peng†, Bin Cai†, Zhehao Huang, Angel T. Garcia-Esparza, Dimosthenis Sokaras, Yirui Zhang, Livia Giordano, Karthik Akkiraju, Yun Guang Zhu, René Hübner, Xiaodong Zou, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    Nature Materials (2022)
  4. Tuning the Catalytic Activity of Fe-Phthalocyanine-Based Catalysts for the Oxygen Reduction Reaction by Ligand Functionalization
    Shuai Yuan,  Jiayu Peng, Yirui Zhang, Daniel J. Zheng, Sujay Bagi, Tao Wang, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    ACS Catalysis (2022)
  5. Cation-Dependent Multielectron Kinetics of Metal Oxide Splitting
    Jaclyn R. Lunger, Naomi Lutz,  Jiayu Peng, Michal Bajdich*, and Yang Shao-Horn*
    Chemistry of Materials (2022)
  6. Switchable Wetting of Oxygen Evolving Oxide Catalysts
    Tzu-Hsien Shen, Liam Spillane,  Jiayu Peng, Yang Shao-Horn, and Vasiliki Tileli*
    Nature Catalysis (2022)
  7. New Challenges in Oxygen Reduction Catalysis: A Consortium Retrospective to Inform Future Research
    Michaela B. Stevens, Megha Anand, Melissa E. Kreider, Eliza K. Price, José Z. Zeledón, Liang Wang,  Jiayu Peng, Hao Li, John M. Gregoire, Jens Hummelshøj, Thomas F. Jaramillo, Hongfei Jia, Jens K. Nørskov, Yuriy Román-Leshkov, Yang Shao-Horn, Brian D. Storey, Santosh K. Suram, Steven B. Torrisi, and Joseph H. Montoya*
    Energy & Environmental Science (2022)

2021

  1. Navigating Multimetallic Catalyst Space with Bayesian Optimization
    Jiayu Peng*, James K. Damewood, Jessica Karaguesian, Rafael Gómez-Bombarelli*, and Yang Shao-Horn
    Joule (2021)
  2. pH- and Cation-Dependent Water Oxidation on Rutile RuO2(110)
    Reshma R. Rao*, Botao Huang, Yu Katayama, Jonathan Hwang, Tomoya Kawaguchi, Jaclyn R. Lunger,  Jiayu Peng, Yirui Zhang, Asuka Morinaga, Hua Zhou, Hoydoo You, and Yang Shao-Horn*
    The Journal of Physical Chemistry C (2021)

2020

  1. Bismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution
    Denis A. Kuznetsov†,  Jiayu Peng†, Livia Giordano, Yuriy Román-Leshkov, and Yang Shao-Horn*
    The Journal of Physical Chemistry C (2020)
  2. Conversion of Methane into Liquid Fuels—Bridging Thermal Catalysis with Electrocatalysis
    Shuai Yuan, Yanding Li,  Jiayu Peng, Ydna M. Questell-Santiago, Karthik Akkiraju, Livia Giordano, Daniel J. Zheng, Sujay Bagi, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    Advanced Energy Materials (2020)
  3. Oxygen Evolution Reaction in Ba0.5Sr0.5Co0.8Fe0.2O3-δ Aided by Intrinsic Co/Fe Spinel-Like Surface
    Tzu-Hsien Shen, Liam Spillane, Jan Vavra, Thi Ha My Pham,  Jiayu Peng, Yang Shao-Horn, and Vasiliki Tileli*
    Journal of the American Chemical Society (2020)

2019

  1. Stability Trend of Metal–Organic Frameworks with Heterometal-Modified Hexanuclear Zr Building Units
    Shuai Yuan*,  Jiayu Peng, Yirui Zhang, and Yang Shao-Horn*
    The Journal of Physical Chemistry C (2019)
  2. Recommended Practices and Benchmark Activity for Hydrogen and Oxygen Electrocatalysis in Water Splitting and Fuel Cells
    Chao Wei†, Reshma R. Rao†,  Jiayu Peng, Botao Huang, Ifan E. L. Stephens, Marcel Risch, Zhichuan J. Xu*, and Yang Shao-Horn*
    Advanced Materials (2019)

2017

  1. Molybdenum Disulfide–Black Phosphorus Hybrid Nanosheets as a Superior Catalyst for Electrochemical Hydrogen Evolution
    Rong He†, Jian Hua†, Anqi Zhang, Chuanhao Wang,  Jiayu Peng, Weijia Chen, and Jie Zeng*
    Nano Letters (2017)

Patents

Granted

  1. Transition Metal Nitrides as Solid Carriers for Ammonia Storage
    Yang Shao-Horn, Yuriy Román-Leshkov, and Jiayu Peng
    U.S. Patent 11/958,752 (Granted)
  2. Perovskites for Catalyzing Oxygen
    Yang Shao-Horn, Yuriy Román-Leshkov, Denis Kuznetsov, Livia Giordano, and Jiayu Peng
    U.S. Patent 11/220,753 (Granted)