4 papers
Large Out-of-plane Polarization in Two-dimensional Bi2O3 Monolayers Predicted by an AI-driven Inverse-design Workflow
Hongmei Tan, Jing Zhang, Shan Gao +2
Two-dimensional (2D) polar oxides with built-in electric fields offer promising opportunities for nanoscale electronics, optoelectronics, and surface charge engineering. However, t…
Decoupling Intrinsic Molecular Efficacy from Platform Effects: An Interpretable Machine Learning Framework for Unbiased Perovskite Passivator Discovery
Jing Zhang, Ziyuan Li, Shan Gao +3
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance -…
Identifying the Catalytic Descriptor of Single-Atom Catalysts in Nitrate Reduction Reaction: An Interpretable Machine-Learning Method
Zhen Zhu, Shan Gao, Jing Zhang +3
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions…
Prediction of CO2 reduction reaction intermediates and products on transition metal-doped r-GeSe monolayers:A combined DFT and machine learning approach
Xuxin Kang, Wenjing Zhou, Ziyuan Li +5
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction…