相关论文: Enhancing catalyst activity of two-dimensional C$_…
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…
Two-dimensional transition metal-dichalcogenides are emerging as efficient and cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, only the edge sites of their trigonal prismatic phase show HER-electrocatalytic…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
The electron flux diverts electrons from optimal hydrogen production pathways to competitive pathways, which overall reduces the efficiency of the photo fermentation hydrogen production (PFHP) system. For tackling electron flux and…
Single-atom catalysts (SACs) have attracted ever-growing interest due to their high atom-utilization efficiency and potential for cost-effective of hydrogen production. However, enhancing the hydrogen evolution reaction (HER) performance…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
The observation of high-$T_c$ superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$ under high pressure provides a new venue for exploring novel unconventional superconductors and elucidating the mechanism of high-$T_c$…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…
Diamond-like carbon (DLC) films are synthesized on Si using plasma enhanced chemical vapor deposition. The role of substrate bias and nitrogen doping on the structural evolution and local elastic modulus of DLC films are systematically…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
The design of stacks of layered materials in which adjacent layers interact by van der Waals forces[1] has enabled the combination of various two-dimensional crystals with different electrical, optical and mechanical properties, and the…
Chemical doping has recently become a very important strategy to induce superconductivity especially in complex compounds. Distinguished examples include Ba-doped La$_2$CuO$_4$ (the first high temperature superconductor), K-doped BaBiO$_3$,…
We carried out a comparative study of the in-plane resistivity and optical spectrum of doped BaFe2As2 and investigated the doping evolution of the charge dynamics. For BaFe2As2, charge dynamics is incoherent at high temperatures. Electron…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
Carbon schwarzites are negative-curvature carbon networks with electronic structures distinct from graphene, fullerenes, and conventional carbon allotropes. Here we report a spin-polarized first-principles screening study of D-type C136…
It was recently shown that nitrogen-doped graphene (NG) can exhibit both p- and n-type characters depending on the C-N bonding nature, which represents a significant bottleneck for the development of graphene-based electronics. Based on…
Intuitively, doping represents one of the most promising avenues for optimization of best prospect superconductors (SC) such as conventional high-pressure SCs with record critical temperatures. However, doping at high pressure (HP) is very…
As a typical hole-doped cuprate superconductor, Bi 2 Sr 2 CaCu 2 O 8+{\delta} (Bi2212) carrier doping is mostly determined by its oxygen content. Traditional doping methods can regulate its doping level within the range of hole doping. Here…
Copper dopants are varyingly reported to enhance photocatalytic activity at titanium dioxide surfaces through uncertain mechanisms. In order to interpret how copper doping might alter the performance of titanium dioxide photocatalysts in…