publications

2023

1. A graph neural network model with local environment pooling for predicting adsorption energies

   Xinyu Li, Raymond Chiong, Zhongyi Hu, and 1 more author

   Computational and Theoretical Chemistry, 2023
2. C2+ Selectivity for CO2 Electroreduction on Oxidized Cu-Based Catalysts

   Haobo Li, Yunling Jiang, Xinyu Li, and 4 more authors

   Journal of the American Chemical Society, 2023
3. A Computational Approach for Mapping Electrochemical Activity of Multi-Principal Element Alloys

   Jodie A Yuwono, Xinyu Li, Tyler D Doležal, and 4 more authors

   npj Materials Degradation, 2023
4. Active-Learning Accelerated Computational Screening of A2B@NG Catalysts for CO2 Electrochemical Reduction

   Xinyu Li, Haobo Li, Zhen Zhang, and 3 more authors

   Nano Energy, 2023
5. Discovery of Graphene Growth Alloy Catalysts Using High-Throughput Machine Learning

   Xinyu Li, Javen Qinfeng Shi, and Alister J Page

   Nano Letters, 2023
6. Hydrogen bonding in perovskite solar cells

   Liangyou Lin, Timothy W Jones, Terry Chien-Jen Yang, and 8 more authors

   Matter, 2023

2021

1. Group and period-based representations for improved machine learning prediction of heterogeneous alloy catalysts

   Xinyu Li, Raymond Chiong, and Alister J Page

   The Journal of Physical Chemistry Letters, 2021
2. Low-cost Pt alloys for heterogeneous catalysis predicted by density functional theory and active learning

   Xinyu Li, Raymond Chiong, Zhongyi Hu, and 1 more author

   The Journal of Physical Chemistry Letters, 2021

2019

1. Improved representations of heterogeneous carbon reforming catalysis using machine learning

   Xinyu Li, Raymond Chiong, Zhongyi Hu, and 2 more authors

   Journal of chemical theory and computation, 2019

2017

1. Graphene foam decorated with ceria microspheres as a flexible cathode for foldable lithium-air batteries

   Yuexing Jiang, Junfang Cheng, Lu Zou, and 6 more authors

   ChemCatChem, 2017
2. Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

   Xiaofeng Yang, Zongbao Li, Xinyu Li, and 5 more authors

   RSC advances, 2017
3. First-principles study of the initial oxygen reduction reaction on stoichiometric and reduced CeO 2 (111) surfaces as a cathode catalyst for lithium–oxygen batteries

   Xinyu Li, Zongbao Li, Xiaofeng Yang, and 5 more authors

   Journal of Materials Chemistry A, 2017

2016

1. In-situ growth of CeO2 nanoparticles on N-doped reduced graphene oxide for anchoring Li2O2 formation in lithium-oxygen batteries

   Yuexing Jiang, Junfang Cheng, Lu Zou, and 5 more authors

   Electrochimica Acta, 2016