MgH2 is a promising and popular hydrogen storage material.In this work,the hydrogen desorption reactions of a single Pd atom adsorbed MgH2(110)surface are investigated by using first-principles density functional theory calculations.We find that a single Pd atom adsorbed on the MgH2(110)surface can significantly lower the energy barrier of the hydrogen desorption reactions from 1.802 eV for pure MgH2(110)surface to 1.154 eV for Pd adsorbed MgH2(110)surface,indicating a strong Pd single-atom catalytic effect on the hydrogen desorption reactions.Furthermore,the Pd single-atom catalysis significantly reduces the hydrogen desorption temperature from 573K to 367K,which makes the hydrogen desorption reactions occur more easily and quickly on the MgH2(110)surface.We also discuss the microscopic process of the hydrogen desorption reactions through the reverse process of hydrogen spillover mechanism on the MgH2(110)surface.This study shows that Pd/MgH2 thin films can be used as good hydrogen storage materials in future experiments.
We have investigated the influence of Ag nanorod radius(r)on the resonant modes of a two-dimensional plasmonic photonic crystal(PPC)with dipole sources embedded into the central vacancy area,using finite-difference time-domain methods.Both the localized surface plasmon(LSP)mode of individual Ag nanorods and the resonant cavity mode of PPC are found to vary as a function of r.The resonant cavity mode is strongly enhanced as r is increased,while the LSP signal will eventually become no longer discernable in the Fourier spectrum of the time-evolved field.An optimized condition for the nanocavity field enhancement is found for a given PPC periodicity(e.g.d=375 nm)with the critical nanorod radius rc=d/3.At this point the resonant cavity mode has the strongest field enhancement,best field confinement and largest Q-factor.We attribute this to competition between the blocking of cavity confined light to radiate out when the cavity resonant frequency falls inside the opened photonic stopband as r reaches rc,and the transfer of cavity mode energy to inter-particle plasmons when r is further increased.
In order to determine the structures of Si（111）-√7 √3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calculations. Their scanning tunneling microscopic images and work functions are simulated and compared with experimental results. In this way, the hex-H3＇ and rect-T1 models are identified as the experimental configurations for the hexagonal and rectangular types, respectively. The structural evolution mechanism of the In/Si（lll） surface with indium coverage around 1.0 monolayer is discussed. The 4×1 and -√7× √3 phases are suggested to have two different types of evolution mechanisms, consistent with experimental results.
