相关论文: Catalyst GFlowNet for electrocatalyst design: A hy…

Latent variable models (LVMs) with discrete compositional latents are an important but challenging setting due to a combinatorially large number of possible configurations of the latents. A key tradeoff in modeling the posteriors over…

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…

Hydrogen-based materials are able to possess extremely high superconducting critical temperatures, \tc s, due to hydrogen's low atomic mass and strong electron-phonon interaction. Recently, a descriptor based on the Electron Localization…

Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surface-limited adsorption of the reaction intermediates. Here, we…

Efficient discovery of electrocatalysts for electrochemical energy conversion reactions is of utmost importance to combat climate change. With the example of the oxygen reduction reaction we show that by utilising a data-driven discovery…

Two-dimensional materials supported by single atom catalysis (SACs) are foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here, a series of metal (Al, Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn)…

The evolution of electrogenerated gas bubbles during water electrolysis can significantly hamper the overall process efficiency. Promoting the departure of electrochemically generated bubbles during (water) electrolysis is therefore…

Hydrogen-based multi-energy systems (HMES) have emerged as a promising low-carbon and energy-efficient solution, as it can enable the coordinated operation of electricity, heating and cooling supply and demand to enhance operational…

Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…

The design of efficient and cost-effective catalysts for the hydrogen evolution reaction (HER) is the key for molecular hydrogen (H2) production from electrochemical water splitting. Transition metal dichalcogenides (MX2), most notably…

Hydrogen is considered an alternative source of energy to fossil fuels for the fulfilment of current energy demands. Photocatalysis initiates the hydrogen evolution reaction which is believed to be the greenest approach to produce hydrogen…

Two-dimensional transition metal dichalcogenides are among the most promising materials for water-splitting catalysts. While a variety of methods have been applied to promote the hydrogen evolution reaction on the transition metal…

In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…

In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…

Generative Flow Networks (GFlowNets) are amortized sampling methods that learn a distribution over discrete objects proportional to their rewards. GFlowNets exhibit a remarkable ability to generate diverse samples, yet occasionally struggle…

The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as…

Generative Flow Networks (GFlowNets) are powerful samplers for compositional objects that, by design, sample proportionally to a given non-negative reward. Nonetheless, in practice, they often struggle to explore the reward landscape…

Electrochemical water splitting technology for producing "green hydrogen" is important for the global mission of carbon neutrality. Electrocatalysts with decent performance at high current densities play a central role in the industrial…

Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of…

Laterally nanostructured surfaces give rise to a new dimension of understanding and improving electrochemical reactions. In this study, we present a peculiar mechanism appearing at a metal/insulator interface, which can significantly…