相关论文: Engineering Work Function to Stabilize Metal Oxide…
Atomic hydrogen energy levels calculated to high precision are required to assist experimental researchers working on spectroscopy in the pursuit of testing quantum electrodynamics (QED) and probing for physics beyond the Standard Model.…
We study metallization of molecular hydrogen under pressure using exact exchange (EXX) Kohn-Sham density-functional theory in order to avoid well-known underestimates of band gaps associated with standard local-density or…
The magnitude of the work function to bring an electron from a metal into the exclusion zone water layer making hydrophilic contact with the metallic interface is theoretically computed. The agreement with recent experimental measurements…
The detection, removal and reduction of hydrogen peroxide is of significant importance for its increasing application in the areas of environment, food, electrochemistry and clinical laboratory. Herein the dissociative adsorption behavior…
Metal oxide thin-film transistors are fast becoming a ubiquitous technology for application in driving backplanes of organic light-emitting diode displays. Currently all commercial products rely on metal oxides processed via physical vapor…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
We investigate the effect of hydrogen on the mobility of a screw dislocation in body-centered cubic (bcc) iron using first-principles calculations, and show that an increase of screw dislocation velocity is expected for a limited…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
We theoretically investigate detuning-dependent properties of high-order harmonic generation (HHG) in monolayer transition metal dichalcogenides (TMDCs). In contrast to HHG in conventional materials, TMDCs show both parallel and…
The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
We report a strain-controlled tuning of magnetism in transition-metal-atom-decorated graphene. Our first-principles calculations demonstrate that strain can lead to a sudden change in the magnetic configuration of a transition metal (TM)…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
Iron- and steelmaking cause ~7% of the global CO2 emissions, due to the use of carbon for the reduction of iron ores. Replacing carbon by hydrogen as the reductant offers a pathway to reduce emissions. However, production of hydrogen using…
The work functions of 7Li and 6Li metals have been measured as a function of temperature, by using photoionization of pure isolated metal nanoparticles in a beam. These data reveal a marked isotope effect in the temperature variation of…