Xiaohu Yu

Microenvironmental modulation breaks intrinsic pH limitations of nanozymes to boost their activities

Defective TiO2 with oxygen vacancies: synthesis, properties and photocatalytic applications

Morphology-dependent nanocatalysts: Rod-shaped oxides

Catalysis with two-dimensional materials and their heterostructures

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

Recent Advances in Electrocatalysts for Oxygen Reduction Reaction

Crystal-plane-dependent metal oxide-support interaction in CeO2/g-C3N4 for photocatalytic hydrogen evolution

Structure prediction drives materials discovery

Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces

Wet Chemical Growth and Thermocatalytic Activity of Cu-Based Nanoparticles Supported on TiO₂ Nanoparticles/HOPG: In Situ Ambient Pressure XPS Study of the CO₂ Hydrogenation Reaction

Effect of Surface Deposited Pt on the Photoactivity of TiO₂

Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?

Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics

Recent Advances in Carbon Dioxide Hydrogenation to Methanol via Heterogeneous Catalysis

Cobalt-catalyzed sulfate radical-based advanced oxidation: A review on heterogeneous catalysts and applications

Well-Ordered Transition Metal Oxide Layers in Model Catalysis – A Series of Case Studies

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

Heterogeneous single-atom catalysis

Exploration of High-Performance Single-Atom Catalysts on Support M₁/FeO_x for CO Oxidation via Computational Study

Active sites of nitrogen-doped carbon materials for oxygen reduction reaction clarified using model catalysts

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Cocatalysts for Selective Photoreduction of CO₂into Solar Fuels

Fundamentals and Catalytic Applications of CeO₂-Based Materials

Recent Advances in Ultrathin Two-Dimensional Nanomaterials

Transition‐Metal (Co, Ni, and Fe)‐Based Electrocatalysts for the Water Oxidation Reaction

Density Functional Theory (DFT) Computation of the Oxygen Reduction Reaction (ORR) on Titanium Nitride (TiN) Surface

Rational Design of Pt₃Ni Surface Structures for the Oxygen Reduction Reaction

Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction

The stability and unexpected chemistry of oxide clusters

Fe3O4 surface electronic structures and stability from GGA+U

High-Coverage H₂ Adsorption on the Reconstructed Cu₂O(111) Surface

Oxygen vacancy pairs on CeO2(110): A DFT+U study

The adsorption, diffusion and dissociation of O2 on Pt-skin Pt3Ni(1 1 1): A density functional theory study

The main factors influencing the O vacancy formation on the Ir doped ceria surface: A DFT+U study

Density functional theory studies on the adsorption, diffusion and dissociation of O2 on Pt(111)

DFT+U Study of Molecular and Dissociative Water Adsorptions on the Fe₃O₄(110) Surface

Single Gold Atom Adsorption on the Fe₃O₄(111) Surface