Metal cocatalysts are widely utilized for enhancing photocatalytic conversion.In TiO2-based photocatalysts,a wide range of metals dispersed on TiO2 surfaces were observed to be effective for photocata
Chemical bonding involving metal-metal(M-M)and metal-ligand(M-L)interactions provides opportunity to tune the stabilities and catalytic properties of metal clusters.
The surface composition of an alloying system has an important impact on its calalytic and chemical properties,and can be strongly altered by adsorbing species.The nickelbased alloys are selected as t
It is important to understand the interface and interaction between graphene layers and SiC surfaces as well as interaction of key intermediate Si and C atoms with these surfaces and interfaces in epi
The generalized energy-based fragmentation(GEBF)method has been applied to investigate relative energies of large water clusters(H2O)n(n=32,64)with the coupled-cluster singles and doubles with noniter
We computed the relative energies and binding energies of bulk ice-liquid water systems in the melting process of ice-Ih crystal with the generalized energy-based fragmentation(GEBF)approach.
Non-platinum(Pt)oxygen reduction reaction(ORR)catalyst with high activity and low cost is one of the prerequisites for commercialization of fuel cells.By means of density functional theory(DFT)computa
The pyridine core is an important class of structural unit found in pharmaceutical compounds and functional materials.Transition metal catalysts or organometallic reagents are always required in class
The partition of solute molecules between immiscible solvents with significantly different polarities is of great importance.The polarization between the solute and solvent molecules plays an essentia
We show a unified second-order scheme for constructing simple,robust and accurate algorithms for typical thermostats for configurational sampling for the canonical ensemble.