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Efficient electrocatalysts are required in order for electrocatalysis to play a large role in a future largely based on renewable energy sources. To rationally design these...
Cell designs that integrate membrane-electrode assemblies (MEAs) with highly selective catalysts are a promising route to reduce ohmic losses and achieve high energy efficiency...
A variety of methods including tuning chemical compositions, structures, crystallinity, defects and strain, and electrochemical intercalation have been demonstrated to...
Solid-liquid interface engineering has recently emerged as a promising technique to optimize the activity and product selectivity of the electrochemical reduction of CO2...
Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with density functional...
A local optimization method based on Bayesian Gaussian processes is developed and applied to atomic structures. The method is applied to a variety of systems including...
In the past few decades, tremendous advances have been made in the understanding of catalysis at solid surfaces. Despite this, most discoveries of materials for improved...
The active and selective electroreduction of atmospheric nitrogen (N-2) to ammonia (NH3) using energy from solar or wind sources at the point of use would enable a sustainable...
Modelling the electrolyte at the electrochemical interface remains a major challenge in ab initio simulations of charge transfer processes at surfaces. Recently, the development...
Water electrolysis to form hydrogen as a solar fuel requires highly effective catalysts. In this work, theoretical and experimental studies are performed on the activity...