The support plays an important role for supported metal catalysts by positioning itself as a
macromolecular ligand, which conditions the nature of the active site and contributes …

Graphene-silver composites show a synergic effect of both components with enhanced
electronic, adsorption and catalytic properties. We present here the detailed theoretical …

Exploring stable clusters to understand structural evolution from atoms to macroscopic
matter and to construct new materials is interesting yet challenging in chemistry. Utilizing our …

The structures and properties of icosahedral Co 13− x Cu x (x= 0–13) nanoclusters and their
interaction with pyridinic N 3-doped graphene (PNG) nanoflake were studied using auxiliary …

Adsorption and dissociation of molecular hydrogen on transition metal clusters are basic
processes of broad technological application in fields such as catalysis, hydrogenation …

Doping the second metal into CeO 2 is used as a generally regarded strategy to promote C
2 H 2 selective hydrogenation. This work employs DFT calculations and microkinetic …

Using first-principles calculation, we studied the role of defects in tuning the adsorption of
CO molecule over graphene-supported Co 13 cluster, with a focus on the adsorption …

CO2 adsorption on bare 3 d transition-metal nanoclusters and 3 d transition-metal
nanoclusters supported on pyridinic N3-doped graphene (PNG) was investigated by …

Impregnation of RuCl3 on N‐doped graphenes results in the formation of well‐dispersed,
small ruthenium oxyhydroxide nanoparticles supported on N‐doped graphene that may …

The interaction of hydrogen with graphene-supported Co 4 was studied by first-principles
calculation, with a particular focus on the role of support defects in modulating the …