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XPK: Toward Accurate and Efficient Microkinetic Modeling in Heterogeneous Catalysis

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On the enhanced performance of Pt-based high-entropy alloys catalyst during water–gas shift reaction: A density functional theory study

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Hydrogen production by the water-gas shift reaction: A comprehensive review on catalysts, kinetics, and reaction mechanism

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Microkinetic modelling‐driven insights into water–gas shift catalysis—Towards unravelling active transition metal‐based bimetallic alloys

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Fundamentals and catalytic applications of single-atom alloys

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Recent advances in atomically dispersed metal catalysts for low-temperature water-gas shift reaction

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General Rules of Coverage-Affected Activity Trends and a Widened Optimal Adsorption Energy Zone in Locating the Catalyst

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Boosting Dehydration via Coupling With the Water‐Gas Shift Reaction

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Angew Chem Int Ed, 2026
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Gas-Phase Scattering of Transition Metal Atoms Fe, Ir, and Pt with CH4, O2, and CO2

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First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy Catalysts

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The Entropy of van der Waals Fluid

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Selective Hydrogenation of Phenols to Cyclohexanones Over Hydrotalcite‐Supported Pd Single‐Atom Catalyst

Yani Liu, Qinglei Meng, Kaili Zhang, Wanying Han, Xinrui Zheng, Yaqin Wang, Yibo Han, Jingping Wang, Haihong Wu, Mingyuan He and Buxing Han

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Tailoring the Electronic Metal‐Support Interaction of Single‐Atom Platinum Catalysts for Boosting Water‐Gas Shift Reaction

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Atomic-Precision Engineering of Single-Atom Alloy Materials for Green Catalysis and Energy Conversion

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Understanding Supported Nanocatalysts under Operando Conditions through Systematic Kinetic Simulations

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Boosting Dehydration via Coupling With the Water‐Gas Shift Reaction

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Angewandte Chemie, 2026
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Nature of the Pt–Os Chemical Bond in Nanoalloys

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Calculation of Entropy for a Two-Dimensional (2D) Ideal Gas with a Statistical Thermodynamic Method

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Selective Hydrogenation of Phenols to Cyclohexanones Over Hydrotalcite‐Supported Pd Single‐Atom Catalyst

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Toward the Computational Discovery of Single-Atom Alloys for the Direct Conversion of Methane to Methanol

Si-Jia Wei, Lei Zhou, Min Feng and Tong-Liang Hu

ACS Appl. Mater. Interfaces, 2026
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Extending the mean-field microkinetics for an accurate and efficient modeling of complex heterogeneous catalyst surfaces

Yaqing Wang, Tonghao Shen, Yuqi Yang and Xin Xu

Nat Commun, 2026
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Anti‐Aggregation and Surface Rearrangement Strategy for High‐Performance Pt‐Lean Alloy Catalysts in the Hydrogen Oxidation Reaction

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