相关论文: Rational design of nanoscale stabilized oxide cata…
The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials that currently lacks sufficient training data is oxides,…
The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Discovery of new catalysts is currently limited by the gap…
High overpotentials, particularly an issue of common anode materials, hamper the process of water electrolysis for clean energy generation. Thanks to immense research efforts up to date oxygen evolution electrocatalysts based on…
A novel oxygen evolution reaction (OER) catalyst (3D S235-P steel) based on steel S235 substrate has been successfully prepared via a facile one-step surface modification. The standard Carbon Manganese steel was phosphorizated superficially…
Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the…
Green hydrogen production is crucial for a sustainable future, but current catalysts for the oxygen evolution reaction (OER) suffer from slow kinetics, despite many efforts to produce optimal designs, particularly through the calculation of…
Although rutile RuO2 has been a well-known and almost the best oxygen evolution reaction (OER) catalyst, the OER properties for the similar rutile oxide OsO2 with the same group element with Ru have been unknown, mainly due to long-standing…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
NiFe oxyhydroxide is one of the most promising oxygen evolution reaction (OER) catalysts for renewable hydrogen production, and deciphering the identity and reactivity of the oxygen intermediates on its surface is a key challenge but is…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
The oxygen evolution reaction (OER) plays an important role in evaluating a photocatalyst and to understand its surface chemistry. In this work we present a comparative study of the OER on the oxide NaTaO$_3$ (113) surface and the…
Selective two-electron oxygen reduction reaction (ORR) offers a promising route for hydrogen peroxide synthesis, and defective sp2 carbon-based materials are attractive, low-cost electrocatalysts for this process. However, due to a wide…
Janus type Water-Splitting Catalysts have attracted highest attention as a tool of choice for solar to fuel conversion. AISI Ni 42 steel was upon harsh anodization converted in a bifunctional electrocatalyst. Oxygen evolution reaction-…
Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community…
The development of machine learned potentials for catalyst discovery has predominantly been focused on very specific chemistries and material compositions. While effective in interpolating between available materials, these approaches…
The requirements for beneficial materials restructuring into a higher performance OER electrocatalyst are still a largely open question. Here we use Erythrite (Co$_3$(AsO$_4$)$_2\cdot$8H$_2$O) as a Co-based OER electrocatalyst to evaluate…
Cu-based electrocatalysts exhibits enormous potential for electrochemical CO2 conversion to added-value products. However, high selectivity, specially towards C2+ products, remains a critical challenge for its implementation in commercial…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…