Related papers: CO Oxidation Catalysed by Pd-based Bimetallic Nano…
Supported metal in the form of single atoms, clusters, and particles can individually or jointly affect the activity of supported heterogeneous catalysts. While the individual contribution of supported metal to the overall activity of…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
Developing a green and cost-effective catalytic system for the selective oxidation of biomass-derived alcohols is vital for the sustainable synthesis of fine chemicals. Herein, highly dispersed subnanometric amorphous CoOx clusters in…
The ordered structure of binary alloy nanoparticles determines their magnetic and catalytic characteristics. In the alloys after annealing, one of the components preferentially segregates on the surface to reduce surface energy. This…
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical space. Here, we…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Over decades, guided by the anionic group theory, the majority work has been focused on the anionic-moiety of a nonlinear optical material, however, the property guided structure modification and design on the cationic-moiety has long been…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…
The catalytic performance of multimetallic electrodes is often attributed to a beneficial combination of ligand, strain, and ensemble effects. Understanding the influence of the electrochemical environment on the stability of the alloy…
The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
CO-terminated tips currently provide the best spatial resolution obtainable in atomic force microscopy. Due to their chemical inertness, they allow to probe interactions dominated by Pauli repulsion. The small size and inertness of the…
The theoretical model of a volcano-type size dependence of extraordinary catalytic activity of gold nanoparticles in CO oxidation is proposed based on the electronic theory of catalysis, the jellium model of metal clusters and the d-band…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
We report the formation of stable nanoparticle-polymer clusters obtained by electrostatic complexation. The nanoparticles placed under scrutiny are nanoceria (CeO2) coated by short poly(acrylic acid) moieties, whereas the polymers are…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…
Understanding CO electro-oxidation is crucial towards designing catalysts for electrochemically oxidizing complex organic molecules. Earth-abundant Copper (Cu) has recently been demonstrated to exhibit high alkaline CO electro-oxidation…
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…