A number of studies on zinc ferrite (ZnFe 2 O 4) as photocatalyst in cleaning wastewater
have been achieved, because zinc ferrite nanoparticles are less toxic, chemically stable …

Ruthenium is a chemical element that can easily adopt various formal oxidation states from−
II to+ VIII in chemical bonds,(1, 2) thus giving rise to many compounds with interesting and …

We discuss grand canonical simulations based on density-functional theory to study the
thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous …

Ab initio thermodynamics and first-principles microkinetic simulations have become
standard tools in research on model catalysts. Complementing dedicated in situ experiments …

The phase diagram of surface structures for the model catalyst RuO 2 (110) in contact with a
gas environment of O 2 and CO is calculated by density-functional theory and atomistic …

Recently, considerable attention has been paid to the stabilization of atomic platinum (Pt)
catalysts on desirable supports in order to reduce Pt consumption, improve the catalyst …

Li/MgO is one of the most frequently investigated catalysts for the oxidative coupling of
methane. Besides catalytic testing, it is also a suitable system to perform surface science …

As a first step towards understanding the morphology of PdO crystals we performed a
systematic full-potential density-functional theory study of all possible (1× 1) terminations of …

To help understand the high activity of silver as an oxidation catalyst, eg, for the oxidation of
ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction …

Activation energies and reaction paths for diffusion and nucleation of mono-and divacancy
defects in hexagonal boron nitride layers are theoretically investigated. Migration paths are …