The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …

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 …

We present a holistic machine-learning framework for rapid screening of bimetallic catalysts
with the aid of the descriptor-based kinetic analysis. A catalyst database, which contains the …

We integrate machine-learning algorithms into the descriptor-based design approach for
rapid screening of transition-metal catalysts. By engineering numerical representation of …

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 …

Adsorption energies have significant value as predictors of catalytic performance. An
important method of increasing efficiency of adsorption energy calculations is to employ …

The mechanism of CO 2 reduction by H 2 at atmospheric pressure was investigated on Ru
(0 0 0 1) by coupling density functional theory (DFT) calculations with mean-field …

The strength of interaction between a metal and oxygen and/or carbon is a crucial factor for
catalytic performance, materials stability, and other important applications. While these are …

Single-atom alloys form an important class of material that has shown great potential in
maximizing the use of rare and expensive metals in catalysis due to their high catalytic …

We report the preparation and characterization of the dinuclear AuII hydroxide complex
AuII2 (L) 2 (OH) 2 (L= N, N′‐bis (2, 6‐dimethyl) phenylformamidinate) and study its …