Sustainable energy generation calls for a shift away from centralized, high-temperature,
energy-intensive processes to decentralized, low-temperature conversions that can be …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

One of the objectives of electronic structure theory is to predict chemical and catalytic
activities. This is a challenging target due to the large number of variables that determine the …

The electrical double layer (EDL) plays a central role in electrochemical energy systems,
impacting charge transfer mechanisms and reaction rates. The fundamental importance of …

Catalyst stability is one of the greatest challenges faced for the utilization of heterogeneous
catalysts in the development of biomass conversion to chemicals and fuels. As many …

In aqueous mediums, the chemical environment for catalytic reactions is not only comprised
of water molecules but also of corresponding ionized species, ie, hydronium ions, which can …

Solvent molecules interact with reactive species and alter the rates and selectivities of
catalytic reactions by orders of magnitude. Specifically, solvent molecules can modify the …

Catalytic reactions involve the direct interaction of reactants, intermediates and products with
the catalyst surface. We not only need to control the atomic structure and electronic …

The computational hydrogen evolution activity of Pt (111) remains controversial due to
apparent discrepancies with experiments concerning rate-determining activation free …

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are
becoming widespread methods to investigate chemical phenomena in catalytic systems …