相关论文: Design of Phosphorene for Hydrogen Evolution Perfo…
Phosphorus is one of the most abundant elements preserved in earth, constructing with a fraction of ~0.1% of the earth crust. In general, phosphorus has several allotropes. The two most commonly seen allotropes, white and red phosphorus,…
The development of efficient and cost-effective catalysts for clean energy conversion remains a central challenge in materials science. Although platinum serves as the benchmark catalyst, its scarcity and high cost hinder large-scale…
Black phosphorene (BP) has emerged as a promising platform for tunable nonlinear photonics due to its layer-dependent bandgap, high carrier mobility, and remarkable in-plane anisotropy. This study investigates the second-harmonic generation…
Blue phosphorene -- two-dimensional, hexagonal-structured, semiconducting phosphorus -- has gained attention as it is considered easier to synthesize on metal surfaces than its allotrope, black phosphorene. Recent studies report different…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…
Understanding and exploiting the remarkable optical and electronic properties of phosphorene require mass production methods that avoid chemical degradation. While solution-based strategies have been developed for scalable exfoliation of…
Using a first principles approach, we studied the hydrogen evolution reaction activity of newly synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution reaction activity of pristine biphenylene sheet is not…
The development of efficient and cost-effective bifunctional electrocatalysts for hydrogen-related technologies is crucial for the transition to sustainable energy. In this work, we present Pt@ZrO2 as a high-performance ceramic-based…
This contribution outlines the HALHF concept, which combines the high gradients achievable in plasma-wakefield acceleration with conventional radio-frequency acceleration. In HALHF, beam-driven plasma-wakefield cells are used to accelerate…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
Expanded porphyrin-based (Hexaphyrins) sensitizers are promising due to their excellent light harvesting feature in dye-sensitized solar cell (DSSC). We calculated the low-lying excitations of expanded porphyrins (EPs) as hexaphyrin and…
We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear…
To satisfy rising energy needs and to handle the forthcoming worldwide climate transformation, major research attention has been drawn to environmentally friendly, renewable, and abundant energy resources. Hydrogen plays an ideal and…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
Few-layer black phosphorus (BP), also known as phosphorene, is poised to be the most attractive graphene analogue owing to its high mobility approaching that of graphene, and its thickness- tunable band gap that can be as large as that of…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…