Recently, two-dimensional transition metal dichalcogenides (TMDs) demonstrated their great potential as cost-effective catalysts in hydrogen evolution reaction. Herein, we systematically summarize the existing defect engineering strategies, including intrinsic defects (atomic vacancy and active edges) extrinsic (metal doping, nonmetal hybrid doping), which have been utilized to obtain advanced ...

Heteroatom addition reactions to unactivated alkynes are thought to be best mediated by transition-metal catalysts such as palladium and gold. Recent studies by Hammond and co-workers and others demonstrate that cyclizations of alkynes with nitrogenand oxygen-containing nucleophiles are possible using stoichiometric amounts of tetra-n-butylammonium fluoride. However, these examples appear to be...

We have carried out molecular-dynamics simulations for nonmetallic fluid mercury in liquid and vapour phases using a Lennard-Jones type effective potential and shown that the structure factors S(Q) and the dynamic structure factors S(Q,ω ) of nonmetallic fluid mercury obtained by our MD simulations are in good agreement with recent x-ray diffraction and inelastic x-ray scattering experiments. W...

By performing quantum molecular dynamics (QMD) simulations, we investigate the equation of states, electrical and optical properties of the expanded beryllium at densities two to one-hundred lower than the normal solid density, and temperatures ranging from 5000 to 30000 K. With decreasing the density of Be, the optical response evolves from the one characteristic of a simple metal to the one o...

Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al–Si interphase boundaries as a prototype of metal–ceramic interfaces composite materials. Some most stable orientation relationships between phases found this work were previously observed epitaxy experiments. A non-equilibrium interface can transform more state by mec...

We have used a two-temperature nonequilibrium molecular dynamics method for predicting interfacial thermal resistance across metal-nonmetal interfaces. This method is an extension of the conventional nonequilibrium molecular dynamics for the dielectric-dielectric interface, where a temperature bias is imposed and the heat current is derived. We have included the electron degree of freedom for t...