Related papers: Doping-Induced Enhancement of Hydrogen Evolution a…
The strong electron-electron interaction in transition metal dichalcogenides (TMDs) gives rise to phenomena such as strong exciton and trion binding and excitonic condensation, as well as large negative exchange and correlation…
We probe the physical conditions in high-redshift damped Ly-alpha systems using the observed molecular fraction and the rotational excitation of molecular hydrogen. We report two new detections of H2 at z = 2.402 and 1.989 toward,…
The phenomenon of a partial 2H\rightarrow1T phase transition within multiwalled WS2 nanotubes under substitutional Rhenium doping is discovered by means of high-resolution transmission electron microscopy. Using density-functional…
We present a joint theoretical and experimental investigation of charge doping and electronic potential landscapes in hybrid structures composed of graphene and semiconducting single layer MoS2. From first-principles simulations we find…
Density functional theory $(DFT)$ studies show that doping of $3d TM$ atoms into $Mg_4^{0,+} (TMMg_3^{0,+})$ can alter the endothermic nature of molecular hydrogen adsorption on bare $Mg_4^{0,+}$. $H_2$ adsorption on $TMMg_3^{0,+}$ clusters…
We theoretically investigate inhomogeneity effects on the charges, electric field gradients and site-projected densities of states in HgBa$_2$CuO$_{4+\delta}$. We find pronounced differences in the doping-induced number of holes at…
The chemical inertness of the defect-free basal plane confers environmental stability to MoS2 single-layers, but it also limits their chemical versatility and catalytic activity. The stability of the pristine MoS2 basal plane against…
The intercalation-induced phase transition of MoS2 from the semiconducting 2H to the semimetallic 1T' phase has been studied in detail for nearly a decade; however, the effects of a heterointerface between MoS2 and other two-dimensional…
High temperature superconductivity in cuprates is realized by doping the Mott insulator with charge carriers. A central issue is how such an insulating state can evolve into a conducting or superconducting state when charge carriers are…
Laterally nanostructured surfaces give rise to a new dimension of understanding and improving electrochemical reactions. In this study, we present a peculiar mechanism appearing at a metal/insulator interface, which can significantly…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…
In oxygen-doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$, the spectra, as observed by tunneling or photoemission spectroscopic measurements, depend on the sample fabrication conditions, such as the temperature and pressure for fabricating the…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
We present the results of DFT calculations of free energy profiles along the reaction pathways starting from 50% coverage of MoS2 M-edge and 100% coverage of S-edge by sulfur, and leading to 37% coverage, i.e. creation of anionic vacancies,…
Electrochemical reactions for hydrogen and hydrogen peroxide production are essential for energy conversion to diminish energy crisis, but still lack efficient electrocatalysts. Development of non\-noble metal bifunctional electrocatalysts…
The objective of our research is to investigate the electrocatalytic properties of novel metal-free quantum dots (QDs) composed of the recently discovered 2D material penta-CN2, with the aim of replacing costly and scarce catalysts such as…
Materials carrying topological surface states (TSS) provide a fascinating platform for the hydrogen evolution reaction (HER). Based on systematic first-principles calculations for $A_3 B$ ($A$ = Ni, Pd, Pt; $B$ = Si, Ge, Sn), we propose…
Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases,…