This review focuses on the recent progress in improving the performance of PEMWEs by cross-scale optimization of the anode catalytic layer.

Electrocatalytic water splitting is vital for the sustainable production of green hydrogen. Electrocatalysts, including those for the hydrogen evolution reaction at the cathode and the oxygen evolution reaction at the anode, are crucial in determining the overall performance of water splitting. Traditional methods for electrocatalyst development often rely on trial-and-error, which can be time-consuming and inefficient. Recent advancements in computational techniques provide more systematic and predictive strategies for catalyst design. This review article explores the role of computational insights in the development of water-splitting electrocatalysts. We start by giving an introduction of electrocatalytic water splitting mechanisms. Then, fundamental theories such as the Sabatier principle and scaling relationships are reviewed, which provide a theoretical basis for catalytic activity. We also discuss thermodynamic, electronic, and geometric descriptors used to guide catalyst design and provide an in-depth discussion of their applications and limitations. Advanced computational approaches, including high-throughput screening, machine learning, solvation models and Ab initio molecular dynamics, are also highlighted for their ability to accelerate catalyst discovery and simulate realistic reaction conditions. Finally, we propose future research directions aimed at searching universal descriptors, expanding data sets, and integrating developing interpretable models with catalyst design.

The objective of this work was to develop a highly active hydrotreating catalyst for processing heavy gas oil to provide qualified feedstock for hydroisomerization or a hydrocracking unit. The NiMo/γ-Al₂O₃ catalysts doped with phosphate were prepared by introducing two kinds of additives, and the influencing factors for highly active hydrodenitrogenation (HDN) were revealed. TEM analysis results showed that the catalyst with a small MoS2 stack length tended to have high activity due to more active sites being exposed. Laser Raman spectroscopy demonstrated that the catalysts contained PMo₁₂O₄₀³⁻ metal active phases. For industrial heavy VGO feedstock, the nitrogen content can be reduced to 2 ppm with a hydrotreating process. The VI of the hydrotreated product can be improved from 132 to 145 after hydrotreatment, which is necessary to produce group III base oil as the most valuable base oil type. This work provides an insight into the high activity of hydrotreating catalysts for industrial lubricant hydroprocessing.

The [CoO _x ] units in pyrochlore yield more oxygen vacancies (O _v ) to accelerate synthesis. Notably, the [CoO ₆ ] to [CoO ₄ ] transformation during the reaction suppresses O _v -induced lattice distortion, avoiding metal–insulator deactivation of pyrochlore.

Interfacial coupling with conductive Ti ₄ O ₇ overcomes the charge-transfer limitation of NiFe-LDH anodes in AWEs.