Single-atom alloys (SAAs) play an increasingly significant role in the field of single-site
catalysis and are typically composed of catalytically active elements atomically dispersed in …

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 …

Pd–Au bimetallic catalysts have shown promising performance for a number of oxidative
reactions. The present study utilizes reactive molecular beam scattering (RMBS), reflection …

The oxidation of CO on strained Pt (100) surface was studied using periodic density
functional theory (DFT). Unlike the uniform response of global properties (eg, d-band center) …

The structure, composition, and atomic distribution of nanoalloys under operating conditions
are of significant importance for their catalytic activity. In the present work, we use ab initio …

Using first-principles methods, we investigated the reaction pathways of the formic acid
oxidation on Pd (111) and PdAu (111) surfaces. The dehydrogenation of formic acid can …

We report a colloidal synthesis of Au0. 80Pd0. 20–Fe x O y dumbbell nanocrystals (NCs)
derived from Au0. 75Pd0. 25 NCs by metal oxide overgrowth. We compared the catalytic …

Spin-polarized density functional theory (DFT) calculations are employed to investigate the
catalytic activity of the Al decorated C 2 N monolayer (Al@ C 2 N) as a single atom catalyst …

The properties of sub–nano metal clusters are governed by quantum confinement and their
large surface–to–bulk ratios, atomically precise compositions and geometric/electronic …

We present a theoretical explanation on how PdAu alloy catalysts can enhance the
oxidation of CO molecules based on density functional theory calculations of CO adsorption …