The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Cerium dioxide (CeO2, ceria) is becoming an ubiquitous constituent in catalytic systems for
a variety of applications. 2016 sees the 40th anniversary since ceria was first employed by …

Reversibly adjusting the active structures of supported metal catalysts in response to
dynamic working conditions has long been pursued. Here we report the reaction …

Pd/CeO2 has attracted great attention owing to its unique activity for methane catalytic
oxidation; however, the active sites for CH4 catalytic oxidation still remain elusive, which …

The catalytic activity of metals supported on oxides depends on their charge and oxidation
state. Yet, the determination of the degree of charge transfer at the interface remains elusive …

Cerium oxide is an important material for catalytic and fuel cell applications. We present an
ab initio density functional theory (DFT) study of the vibrational properties of ceria focusing …

Pd/CeO 2 is an active component in emission control catalysts for CO oxidation.
Nanostructured CeO 2 powders can be prepared in the form of rods exposing predominantly …

The development of high-performance catalysts for the oxygen-evolution reaction (OER) is
paramount for cost-effective conversion of renewable electricity to fuels and chemicals. Here …

Single-atom catalysts maximize the utilization of supported precious metals by exposing
every single metal atom to reactants. To avoid sintering and deactivation at realistic reaction …

As one of the most significant rare earth oxides, ceria (CeO 2) has attracted much interest
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …