Related papers: Structural flexibility dictates reactivity of sing…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
Magnetic adatoms on surfaces are exchange coupled to their environment, inducing fast relaxation of excited spin states and decoherence. These interactions can be suppressed by inserting decoupling layers between the magnetic adsorbate and…
Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method. We have found anomalous variation in stability of the doped clusters with…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…
We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge self-consistent implementation of the density functional theory plus…
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction (AFIR) method within the framework of density…
Although developing artificial enzymes has made great progress, there is still a gap between artificial enzymes and natural enzymes in catalytic performance. Designing and constructing efficient artificial biocatalysts is extremely…
We report the transport, thermodynamic, $\mu$SR and neutron study of the Ca$_{0.74(1)}$La$_{0.26(1)}$(Fe$_{1-x}$Co$_{x}$)As$_{2}$ single crystals, mapping out the temperature-doping level phase diagram. Upon Co substitution on the Fe site,…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
Unique catalytic potential of metal surfaces has encouraged a great number of basic and applied studies. The manuscript highlights the general regularities in a field on the grounds of strong interrelation between catalytic, kinetic and…
Catalysis lies at the heart of chemical reactivity, yet its foundational principles remain fragmented across the distinct domains of homogeneous, heterogeneous, and enzymatic systems Here, we propose a unifying theoretical model that…
We investigate by Molecular-Dynamics simulations the fast mobility - the rattling amplitude of the particles temporarily trapped by the cage of the neighbors - in mildly supercooled states of dense molecular (linear trimers) and atomic…
Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying,…
Geometric and structural constraints greatly restrict the selection of folds adapted by protein backbones, and yet, folded proteins show an astounding diversity in functionality. For structure to have any bearing on function, it is thus…
The relationship between the shape of a molecule and its chemical reactivity is a central tenet in chemistry. However, the influence of the molecular geometry on reactivity can be subtle and result from several opposing effects. Using a…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Metal-support interfaces fundamentally govern the catalytic performance of heterogeneous systems through complex interactions. Here, utilizing operando transmission electron microscopy, we uncovered a type of looping metal-support…
Recent experimental studies on Fe substituted spinel CoCr$_{2}$O$_{4}$ have discovered multiple functional properties in the system such as temperature and composition dependent magnetic compensation, tunable exchange bias and…
We studied the correlation among structure and transport properties and superconductivity in the different $A_x$Fe$_2$Se$_2$ single crystals ($A$ = K, Rb, and Cs). Two sets of (00$l$) reflections are observed in the X-ray single crystal…