Related papers: Structural flexibility dictates reactivity of sing…
Single-atom catalysts (SACs) have garnered significant interest due to their ability to reduce metal particles to the atomic scale, enabling finely tunable local environments and enhanced catalytic properties in terms of reactivity and…
Fe-based superconductors exhibit a diverse interplay between charge, orbital, and magnetic ordering1-4. Variations in atomic geometry affect electron hopping between Fe atoms5,6 and the Fermi surface topology, influencing magnetic…
In this paper, the pore network model to investigate the reaction-diffusion process in the hierarchically structured porous catalyst particle is extended to consider the phenomenon of deactivation by coking. In this framework, the…
Conformational changes are observed in many enzymes, but their role in catalysis is highly controversial. Here we present a theoretical model that illustrates how rigid catalysts can be fundamentally limited and how a conformational change…
We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly…
By means of first-principles calculations we study the structural and electronic properties of a superlattice made of Sr2RuO4 and Sr3Ru2O7 ruthenate oxides. Due to the symmetry mismatch of the two systems a significant structural…
Iron-chalcogenide superconductors display rich phenomena caused by orbital-dependent band shifts and electronic correlations. Additionally, they are potential candidates for topological superconductivity due to the band inversion between…
Single atom catalyst (SAC) is a vivid new area of research in catalysis. However, the activity in CO oxidation of isolated Pt or Pd atoms, generally supported on an oxide powder, is still controversial. Furthermore, the steady state…
The requirements for beneficial materials restructuring into a higher performance OER electrocatalyst are still a largely open question. Here we use Erythrite (Co$_3$(AsO$_4$)$_2\cdot$8H$_2$O) as a Co-based OER electrocatalyst to evaluate…
The interplay among structural, electronic, and magnetic properties of Fe adatoms on the surface of two-dimensional ferroelectric {\alpha}-In$_2$Se$_3$ is investigated using first-principles electronic structure calculations, with a focus…
Self-propelled colloidal particles exhibit rich non-equilibrium phenomena and have promising applications in fields such as drug delivery and self-assembled active materials. Previous experimental and theoretical studies have shown that…
Nuclear reactors are often modeled as inflexible baseload generators with fixed downtimes and restrictive ramping constraints. In practice, however, a reactor's operational flexibility is closely tied to its fuel cycle and associated…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
We report the synthesis, and structural and physical properties of CaFe4As3 single crystals. Needle-like single crystals of CaFe4As3 were grown out of Sn flux and the compound adopts an orthorhombic structure as determined by X-ray…
We investigate self-organized criticality in a two-dimensional electron gas (2DEG) by introducing a lattice-based model that incorporates electron-electron interactions through the concept of coherence length. Our numerical simulations…
Catalytically active colloids maintain non-equilibrium conditions in which they produce and deplete chemicals and hence effectively act as sources and sinks of molecules. While individual colloids that are symmetrically coated do not…
Controlling the redox landscape of transition metal oxides is central to advancing their reactivity for heterogeneous catalysis or high-performance gas sensing. Here we report single Cu atom sites (1.42 wt%) anchored on Co3O4 nanoparticles…
Many molecules exhibit multiple rotational isomers (conformers) that interconvert thermally and are difficult to isolate. Consequently, a precise characterization of their role in chemical reactions has proven challenging. We have probed…
At a coverage of about 1/3 monolayer, Sn deposited on Ge(111) below 550 forms a metastable (sqrt3 x sqrt3)R30 phase. This phase continuously and reversibly transforms into a (3x3) one, upon cooling below 200 K. The photoemission spectra of…
Single-atom catalysts represent an essential and ever-growing family of heterogeneous catalysts. Recent studies indicate that besides the valuable catalytic properties provided by single-atom active sites, the presence of single-atom sites…