Author

Xiu-Yun Zhang

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Oct 2026

Unveiling Methane Selectivity on Cu-Based Single-Atom Alloys for CO2 Electroreduction via Synergistic DFT and Machine Learning.

Electrochemical CO2 reduction offers a sustainable route for converting CO2 into value-added fuels and chemicals, yet achieving efficient methane production remains challenging because of the complex reaction network and insufficient catalyst selectivity. Herein, density functional theory combined with interpretable ma...

Bi-Cheng Zhang, Jia-Wen Liu, Hui-Yang Zhang et al. · Chemistry · 0 citations

Aug 2026

Heterometal-Controlled Electron-Vibration Coupling and Carrier Relaxation Dynamics in Au3M2 (M = Cu, Ag) Nanoclusters.

Understanding how heterometal substitution regulates excited-state dynamics is essential for designing atomically precise nanoclusters. Here, we combine time-dependent density functional theory and nonadiabatic molecular dynamics to investigate Au3M2 (M = Cu, Ag) nanoclusters. Despite nearly identical geometries, Ag-to...

Hong-Mei Che, Yu Chen, Wei Pei et al. · Journal of Physical Chemistr... · 0 citations

Jul 2026

Mechanism-Guided Catalyst Discovery for Methane C-H Activation via Structure-Aware Multisource Transfer Learning.

A mechanism-driven approach to alleviate data dependence and develop a multisource transfer learning (MS-TL) framework that leverages the knowledge embedded in abundant adsorption data sets while accurately capturing local structural dependence, enabling a deep fusion of multidimensional thermodynamic knowledge while p...

Wangqiang Lin, Huiyan Zhang, Jinxin Sun et al. · Journal of the American Chem... · 0 citations