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 …

Volcano plots and scaling relations are commonly used to design catalysts and understand
catalytic behavior. These plots are a useful tool due to their robust and simple analysis of …

This work presents the comprehensive CO2 electroreduction mechanism toward ethylene
and ethanol on a Cu (100) surface using density functional theory simulations in an explicit …

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 …

Currently, computational models based on density functional theory (DFT) are intensively
used for the analysis of electrocatalytic reactions and the design of enhanced catalysts. As …

Electrocatalytic activities are largely determined by the interplay of adsorbates with
substrates and solvents. Although capturing the interactions of those three components is …

Reactions at the water/solid interface are central to the development of sustainable
processes, from biomass upgrading to photo-and electrocatalysis. To gain atomistic insight …

The electrocatalytic ammonia oxidation reaction (AOR) to molecular dinitrogen (N2) is an
essential component within a sustainable nitrogen cycle. The state-of-the-art Pt …

Aqueous solvation free energies of adsorption have recently been measured for phenol
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …

Modeling adsorption at metal/water interfaces is a cornerstone toward an improved
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …