Related papers: Structural flexibility dictates reactivity of sing…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
Understanding how electronic structure determines the reactivity of solid surface, is a central topic of modern surface science. This is mostly commonly done through some intermediate quantity termed descriptor. However, such descriptors…
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…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…
Topological Stone-Wales defect in carbon nanotubes plays a central role in plastic deformation, chemical functionalization, and superstructure formation. Here, we systematically investigate the formation kinetics of such defects within…
Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…
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…
The composition-dependent behavior of the Dzyaloshinskii-Moriya interaction (DMI), the spin-orbit torque (SOT), as well as anomalous and spin Hall conductivities of Mn$_{1-x}$Fe$_x$Ge alloys have been investigated by first-principles…
Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure…
Metabolism displays striking and robust regularities in the forms of modularity and hierarchy, whose composition may be compactly described. This renders metabolic architecture comprehensible as a system, and suggests the order in which…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
A new steady-state kinetic model of ammonia decomposition is presented and analyzed regarding the electronic properties of metal catalysts. The model is based on the classical Temkin-Ertl mechanism and modified in accordance with…
The main source of reduced nitrogen for living things comes from nitrogenase, which converts N2 to NH3 at the FeMo-cofactor (FeMo-co). Because of its role in supporting life, the uncertainty surrounding the catalytic cycle, and its…
We report a systematic study of the structure, electric and magnetic properties of Ca$_3$Co$_{2-x}$Mn$_x$O$_6$ single crystals with $x =$ 0.72 and 0.26. The DC and AC magnetic susceptibilities display anomalies with characteristic of the…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
Electronic nematicity in correlated metals often occurs alongside another instability such as magnetism. As a result, the question remains whether nematicity alone can drive unconventional superconductivity or anomalous (quantum critical)…
The electronic structure of NaFeAs is studied with angle resolved photoemission spectroscopy on high quality single crystals. Large portions of the band structure start to shift around the structural transition temperature, and smoothly…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
Using angle-resolved photoemission spectroscopy we have studied the low-energy electronic structure and the Fermi surface topology of Fe$_{1+y}$Te$_{1-x}$Se$_x$ superconductors. Similar to the known iron pnictides we observe hole pockets at…