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 …

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 …

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 …

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 …

Reduction in the utilization of carbon-based fossil energy is the inevitable pathway to fulfill
the net-zero CO2 emission target. Hydrogen, one of favorable clean energy sources …

Catalytic hydrodeoxygenation is an essential step for bio-oil upgrading. However,
hydrodeoxygenation usually requires a high hydrogen pressure and high temperature due …

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 …

Efficient storage of hydrogen is one of the biggest challenges towards a potential hydrogen
economy. Hydrogen storage in liquid carriers is an attractive alternative to compression or …