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The transition towards carbon-neutral chemical production is challenging due to the fundamental reliance of the chemical sector on petrochemical feedstocks. Electrolysis-based manufacturing, powered by renewables, is a rapidly evolving…
Integrating external heat into electrolysers can reduce the electrical power demand for carbon-neutral hydrogen production. Efficient operation requires detailed models that incorporate heat availability and its effect on startup costs.…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Water electrolysis is promising for industrial hydrogen production to achieve a sustainable and green hydrogen economy, but the high cost of the technology limits its market share. Developing efficient yet economic electrocatalysts is…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
The energy transition requires flexible technologies to maintain grid stability, and electrolyzers are playing an increasingly important role in meeting this need. While previous studies often question the dynamic capabilities of…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
The rapid expansion of renewable energy sources has introduced significant volatility and unpredictability in the energy supply chain, necessitating advanced control strategies to ensure grid stability and reliability. Green hydrogen…
High-temperature solid oxide electrolysis cells (SOECs) are a potential core power-to-X (P2X) technology due to their unparalleled system efficiencies, that can exceed 85 % when excess heat from exothermic downstream processes is available.…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
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…
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…
The operational flexibility of industrial power-to-hydrogen (P2H) plants enables admittance of volatile renewable power and provides auxiliary regulatory services for the power grid. Aiming to extend the flexibility of the P2H plant…
Hydrogen produced through electrolysis offers a pathway to decarbonize hard-to-abate sectors by replacing gray hydrogen derived from natural gas reforming when produced using renewable power. However, grid-connected electrolyzers may…
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…
Recently, superhydrides have been computationally identified and subsequently synthesized with a variety of metals at very high pressures. In this work, we evaluate the possibility of synthesizing superhydrides by uniquely combining…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…