Related papers: Distilling Accurate Descriptors from Multi-Source …
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…
Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically…
The challenge of accurately predicting toxicity of industrial solvents used in perovskite synthesis is a necessary undertaking but is limited by a lack of a targeted and structured toxicity data. This paper presents a novel framework that…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
The lack of reliable methods for identifying descriptors - the sets of parameters capturing the underlying mechanisms of a materials property - is one of the key factors hindering efficient materials development. Here, we propose a…
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…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
This work highlights the potential of earth-abundant mixed-metal oxide catalysts for the acid-based oxygen evolution reaction. These catalysts offer numerous combinations of metal-centre compositions, which can enhance catalytic activity…
The hexagonal perovskite BaNiO3, prepared via non-ceramic approaches, is known to act as a good catalyst for the oxygen-evolution reaction (OER) in alkaline media. Here we report our observation that BaNiO3 synthesized via KOH flux growth…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of electrocatalytic performance.…
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…
Electrocatalysts for the oxygen evolution reaction (OER) are an important component for the transition from fossil to sustainable energy. Commercialization of cost-effective earth-abundant electrocatalysts is in large parts hindered by…
Electrocatalytic water splitting, which produces hydrogen and oxygen through water electrolysis, is a promising method for generating renewable, carbon-free alternative fuels. However, its widespread adoption is hindered by the high costs…
Enhancing the transport of oxygen anions in the cathode while maintaining surface stability is essential for improving the performance of intermediate-temperature solid oxide fuel cells (IT-SOFCs). This study investigates a novel cathode…
For decades of catalysis research, the d-band center theory that correlates the d-band center and the adsorbate binding energy has successfully enabled the accelerated discovery of novel catalyst materials. Recent studies indicate that, on…
Experimentally determined thermodynamic parameters are rarely reported for electrocatalytic reactions including the oxygen evolution reaction (OER). Yet, they contain unique and valuable mechanistic insight and present a missing link to…
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…
Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…
Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials…