The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

The search for improved heterogeneous catalysts is an important but difficult task. Scaling
relations between the adsorption energies of reaction intermediates greatly facilitate the …

This article presents an overview of the research highlights in graphene synthesis by CVD.
The growth mechanisms over transition metals and alloys (with emphasis on Cu and Cu …

The electrochemical reduction (electroreduction) of CO2 to formic acid (HCOOH) and its
competing reactions, that is, the electroreduction of CO2 to CO and the hydrogen evolution …

Theoretical studies of the possibility of forming ammonia electrochemically at ambient
temperature and pressure are presented. Density functional theory calculations were used …

Scaling relationships are theoretical constructs that relate the binding energies of a wide
variety of catalytic intermediates across a range of catalyst surfaces. Such relationships are …

The d-band shape of a metal site, governed by the local geometry and composition of
materials, plays an important role in determining trends of the surface reactivity of transition …

Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and
materials informatics but with distinctive challenges arising from the dynamic, surface …

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 …