Neural Network-Assisted Development of High-Entropy Alloy Catalysts: Decoupling Ligand and Coordination Effects

Zhuole Lu, Zhiwen Chen, Chandra Veer Singh

Matter

Materials ScienceInorganic ChemistryDecoupling LigandCatalytic MaterialEngineering +7

Photothermal Catalyst Engineering: Hydrogenation of Gaseous CO₂ with High Activity and Tailored Selectivity

Jia Jia, Hong Wang, Zhuole Lu, +25

Advanced Science

Exploring single atom catalysts of transition-metal doped phosphorus carbide monolayer for HER: A first-principles study

Dachang Chen, Zhiwen Chen, Xiaoxing Zhang, +4

Journal of Energy Chemistry

Materials ScienceCatalytic MaterialEngineeringFirst-principles StudySurface Chemistry +7

Tailoring lattice strain in ultra-fine high-entropy alloys for active and stable methanol oxidation

Dongdong Wang, Zhiwen Chen, Yucheng Huang, +14

Science China Materials

Materials ScienceEngineeringSevere Plastic DeformationPhysicsOxidation Resistance +10

Computational screening of homo and hetero transition metal dimer catalysts for reduction of CO₂ to C₂ products with high activity and low limiting potential

Dachang Chen, Zhiwen Chen, Zhuole Lu, +3

Journal of Materials Chemistry A

Materials ScienceInorganic ChemistryChemical EngineeringComputational ScreeningLow Overpotential +9

Machine-learning-accelerated discovery of single-atom catalysts based on bidirectional activation mechanism

Zhiwen Chen, Zhuole Lu, Li Xin Chen, +3

Chem Catalysis

Chemical EngineeringMachine-learning-accelerated DiscoveryEngineeringMachine LearningNatural Sciences +10

Anionic Single-Atom Catalysts for CO Oxidation: Support-Independent Activity at Low Temperatures

Thomas Kropp, Zhuole Lu, Zhao Li, +2

ACS Catalysis

Insights on the dual role of two-dimensional materials as catalysts and supports for energy and environmental catalysis

Li Xin Chen, Zhiwen Chen, Ming Jiang, +4

Journal of Materials Chemistry A

EngineeringTwo-dimensional MaterialsNanocatalysisDual RolesChemistry +15

Transition metal–N₄ embedded black phosphorus carbide as a high-performance bifunctional electrocatalyst for ORR/OER

Dachang Chen, Zhiwen Chen, Zhuole Lu, +3

Nanoscale

Predicting aggregation energy for single atom bimetallic catalysts on clean and O* adsorbed surfaces through machine learning models

Zhuole Lu, Shwetank Yadav, Chandra Veer Singh

Catalysis Science & Technology

EngineeringMaterial SimulationMachine Learning ModelsNanoheterogeneous CatalysisComputational Chemistry +18