相关论文: Transition metal single-atom anchored on MoSi2N4 m…
An effective Hamiltonian which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated. A remarkably simple correlation between the motion of the $TLS$-atom and an angular-momentum…
High-entropy materials have emerged as a promising class of catalysts, driven by their high configurational entropy originating from structural disorder in single-phase multicomponent systems. Despite their potential, the catalytic…
Electron doping is an excellent tuning knob to explore different phases of matter in two-dimensional (2D) materials. For example, tuning the Fermi level at a van Hove singularity in twisted bilayer graphene can enhance electron-electron…
Electronic correlations could have significant impact on the material properties. They are typically pronounced for localized orbitals and enhanced in low-dimensional systems, so two-dimensional (2D) transition metal compounds could be a…
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…
The use of proton exchange membrane (PEM) electrolyzers is the method of choice for the conversion of solar energy when frequently occurring changes of the current load are an issue. However, this technique requires electrolytes with low…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
Increasing demands for renewable sources of energy has been a major driving force for developing efficient thermoelectric materials. Two-dimensional (2D) transition-metal dichalcogenides (TMDC) have emerged as promising candidates for…
Monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase have been recently classified as higher-order topological insulators (HOTI), protected by $C_3$ rotation symmetry. In addition, theoretical calculations show…
The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single \textit{para}-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS$_2$ nanoflake, is investigated theoretically. % The electronic…
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and superconducting properties of halogen-functionalized Mo2YX2 (Y = C, N; X = F, Cl, Br, I) MXene monolayers. Density functional theory…
The Sabatier principle establishes a fundamental trade-off in heterogeneous electrocatalysis.In the hydrogen evolution reaction (HER), this trade-off is manifested by the coupling of Volmer step, which requires strong hydrogen adsorption,…
The exploration of electrides holds great promise for advancing both fundamental physics and chemistry, owing to their unique characteristics arising from loosely bound interstitial anionic electrons. Here we report a class of cross-chain…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
MXenes are a class of 2D/layered materials which are highly conductive, hydrophilic, have a large electrochemical surface area and are easily processible into electrodes for energy applications. Since the discovery of MXenes over ten years…
With the increase in the complexity of the materials used in various sophisticated electronic devices, recycling of E-waste is becoming challenging. In the present study, we have converted thermoelectric (TE) waste into functional HER…
Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…