Rational design of noble metal catalysts with the potential to leverage efficiency is vital for
industrial applications. Such an ultimate atom-utilization efficiency can be achieved when all …

Lithium–sulfur (Li–S) batteries have attracted considerable attention due to high theoretical
specific energy and environmental friendliness. However, the shuttle of lithium polysulfides …

Fischer-Tropsch synthesis (FTS) is the key technology of indirect coal liquefaction. Iron-
based catalysts are commonly used. Due to the complexity of phase transition and the …

CO adsorption structures and energetics on the iron (100),(110),(111),(210),(211), and (310)
surfaces from the lowest coverage up to saturation have been computed using spin …

Hydrogen adsorption structures and energetics on the (100),(110),(111),(210),(211),(310),
and (321) iron surfaces up to saturation have been computed using spin-polarized density …

Hydrogen enriched compressed natural gas contains CO and O 2 impurities, which have a
coupling effect on hydrogen adsorption, dissociation and diffusion. First principles plane …

To improve the utilization efficiency of noble metals as well as lower their mass loading in
electrocatalysis, the research community has contributed significant efforts to nanostructure …

Hydrogen adsorption on the primarily exposed (001),(100),(101), and (201) surfaces of the
hexagonal Mo2C phase at different coverage has been investigated at the level of density …

Hydrogen adatoms are a critical surface species for several reactions catalyzed by Fe
surfaces such as Fischer–Tropsch synthesis, ammonia synthesis, and the …

The adsorption and co-adsorption of CO and H2 at different coverages on p (4× 4) Ru
(0001) have been computed using periodic density functional theory (GGA-RPBE) and …