Related papers: Complex solid solution electrocatalyst discovery b…
The discovery of high-performance electrocatalysts is crucial for advancing sustainable energy technologies. Compositionally complex solid solutions comprising multiple metals offer promising catalytic properties, yet their exploration is…
High entropy alloys offer a huge search space for new electrocatalysts. Searching for a global property maximum in one quinary system could require, depending on compositional resolution, the synthesis of up to 10E6 samples which is…
Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization…
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…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
Nickel-based superalloys and near-equiatomic high-entropy alloys containing Molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal…
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…
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…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…
The discovery and optimization of high-performance materials is the basis for advancing energy conversion technologies. To understand composition-property relationships, all available data sources should be leveraged: experimental results,…
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…
Paired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization. However, its industrial feasibility remains…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating…
The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…