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Regulating the Scaling Relations in Ammonia Synthesis through a Light-Driven Bendable Seesaw Effect on Tailored Iron Catalyst
F-coordinated single-atom Ru species: efficient and durable catalysts for photo-thermal synergistic catalytic CO2 hydrogenation to methane
Fully Exposed Nickel Clusters for Semihydrogenation of Acetylene
Mechanistic Insights into CO Reactivity on Iron-Based Catalysts: Role of Surface Atomic Carbon
Proton Transfers at the Water/Solid Interface of α‑Al2O3−Supported Ni Clusters under Steam Reforming Conditions: An AIMD Study
Automated Exploration of Heterogeneous Catalysis with a Gas−Solid Nanoreactor
Realizing Multicolor and Stepwise Photochromism for On-Demand Information Encryption
Iron Oxide Clusters as Electron Donors Under Light Enhance Oxygen Reduction Kinetics at Atomically Dispersed Fe for Photocatalytic CH4 Partial Oxidation
Exploring effects of reactant’s chemical environments on adsorption and reaction mechanism by global optimization and IR spectrum calculation, using NO oxidation as a case
Interface Mediated CO2 Hydrogenation on Inverse Supported ZrO2/Ni(111) Nanocluster Catalyst
Tailoring Au-CuO interfaces for enhanced activity in CO oxidation
Machine learning insights into catalyst composition and structural effects on CH4 selectivity in iron-based fischer tropsch synthesis
A manganese-based catalyst system for general oxidation of unactivated olefins, alkanes, and alcohol
Stabilizing Efect of a Template on Phosphorus‑Modifed ZSM‑5 Zeolites
Enhancing Catalytic Efficiency in Long-Chain Linear α-Olefin Epoxidation: A Study of CaSnO3-Based Catalysts
An efficient and stable high‐entropy alloy electrocatalyst for hydrogen evolution reaction
Improvement of octane number in FCC gasoline through the extraction with urea/thiourea complex based on property analysis
Machine learning predicts atomistic structures of multielement solid surfaces for heterogeneous catalysts in variable environments
Atomic-level insight into the carburization process of iron-based catalysts: A ReaxFF molecular dynamics study
Decrypting the critical point of internal rotation of formaldehyde: A rotational study of the acrolein–formaldehyde complex
Theoretical study of the effects of surface Cu coordination environment on CO2 hydrogenation to CH3OH
Unveiling the Structure−Surface Energy Relationship of Zeolites through Machine Learning
Efficient and Accurate Theoretical Simulation on X‑ray Photoelectron Spectroscopy for Iron Compounds
DFT Study on Effect of Metal Type and Coordination Environment on CO2 ECR to C1 Products over M−N−C Catalysts
Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte
Charge transfer boosts up methane adsorption and activation on three-coordinated metal sites
Titania-crystal-phase-engineered strong metal-support interactions and catalysis in CO2 hydrogenation
Engineering MOx/Ni inverse catalysts for low-temperature CO2 activation with high methane yields
Stabilized ε-Fe2C catalyst with Mn tuning to suppress C1 byproduct selectivity for high temperature olefin synthesis
Fully exposed Pt clusters for efficient catalysis of multi-step hydrogenation reactions
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