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 …

We present a comparison study between the implicit and explicit solvation approach for
density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity …

Searching for low-cost, efficient, and stable electrocatalysts for CO2 electroreduction
(CO2ER) reactions is highly desirable for the reduction of CO2 emission and its conversion …

Heterogeneous electrocatalysts exhibit immense potential for advancing energy
technologies. However, the constraints associated with noble metals have sparked a surge …

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

Liquid–metal interfaces occur in a number of surface processes, and it is fundamentally
important to accurately model them. Herein, it is systematically determined how the …

Recent reports on proton conduction across pristine graphene and hexagonal boron nitride
(h-BN) provide a new avenue for the design of proton exchange membranes. The uniform …

In this work, we systematically illustrate CO 2 reduction by H 2 on the Ru (0001) surface
using periodic DFT calculations with micro-kinetic modeling to explore adsorbate-substrate …

Interest into the roles of water on aqueous phase heterogeneous catalysis is burgeoning.
This short review summarizes the influences of hydrogen bonding on adsorption and how …

Pseudocapacitors are energy-storage devices characterized by fast and reversible redox
reactions that enable them to store large amounts of electrical energy at high rates. We …