Related papers: Structural flexibility dictates reactivity of sing…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
We perform extensive Molecular Dynamics simulations of an ensemble of realistic microgel particles in swollen conditions in a wide range of packing fractions $\zeta$. We compare neutral and charged microgels, where we consider charges…
The quantitative correlation of the catalytic activity with microscopic structure of heterogeneous catalysts is a major challenge for the field of catalysis science. It requests synergistic capabilities to tailor the structure with atomic…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
Single crystal x-ray diffraction, magnetic susceptibility, heat capacity, and electrical resistivity measurements are reported for the new tetragonal compound Ce$_{2}$PdGe$_{3}$, which forms in the space group $P4_{2}/mmc$ (\#131) $-$ a…
It is shown that the drastic distinction in the rotational structure of molecules in the He4 and He3 liquids observed in [1] is due to the difference in the spectral density of excitations regardless of the hydrodynamic properties. The…
The transport of H adatoms across oxide supports plays an important role in many catalytic reactions. We investigate the dynamics of H/Fe3O4(001) between 295 and 382 K. By scanning tunneling microscopy at frame rates of up to 19.6 fps, we…
Different graphical plots involving the catalytic rate with the (initial) substrate concentration exist in the enzyme kinetics literature to estimate the reaction constants. But, none of these standard plots can unambiguously distinguish…
Metal catalysts play a pivotal role in the growth of single-walled carbon nanotubes (SWCNTs), with binary metallic catalysts emerging as an efficient SWCNT synthesis strategy. Among these, iron (Fe), cobalt (Co), and their alloys are…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
We report on the temperature dependence of the intrinsic resistance of long individual disordered single-wall carbon nanotubes. The resistance grows dramatically as the temperature is reduced, and the functional form is consistent with an…
Efficient and selective CO2 electroreduction into value-added chemicals and fuels emerged as a significant approach for CO2 conversion, however, it relies on catalysts with controllable product selectivity and reaction paths. In this work,…
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.…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
For the first time, an approach is suggested for the quantitative description of the electronic structure of single-walled carbon nanotubes and the prediction of active sites for the tube controlled functionalization in view of the tube…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
However, their electrocatalytic activity is still poorly understood. This work deciphers the origin of the catalytic activity of counter-electrodes (CEs)/current collectors made of self-standing carbon nanotubes fibers (CNTfs) using…
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…
Background: The secondary structure and complexity of mRNA influences its accessibility to regulatory molecules (proteins, micro-RNAs), its stability and its level of expression. The mobile elements of the RNA sequence, the wobble bases,…
Spin excitations in atomic-scale nanostructures have been investigated with inelastic scanning tunneling spectroscopy, sometimes with conflicting results. In this work we present a theoretical viewpoint on a recent experimental controversy…