Related papers: Adatom and nanoparticle dynamics on single-atom ca…
The chemical behaviour of single metal atoms largely depends on the local coordination environment, including interactions with the substrate and with the surrounding gas or liquid. However, the key instrumentation for studying such systems…
Bimetallic catalysts provide new routes toward sustainable ammonia synthesis, but the structural dynamics controlling their performance under real-world conditions remain poorly understood. Here, we combine in situ gas-cell and multimodal…
The catalytic activity of metal nanoparticles toward nucleation of single-walled carbon nanotubes (SWCNTs) is fundamental to achieving structure-controlled growth using catalytic chemical vapor deposition (CVD). Despite the success of…
Nanoparticles introduced in living cells are capable of strongly promoting the aggregation of peptides and proteins. We use here molecular dynamics simulations to characterise in detail the process by which nanoparticle surfaces catalyse…
The growth of binary alloy clusters on a weakly interacting substrate through codeposition of two atomic species is studied by kinetic Monte Carlo simulation. Our model describes salient features of CoPt$_3$-nanoclusters, as obtained…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
Symmetric minima of surface potential energy of a nanocatalyst act as nucleation sites for chirally selective initial growth of single walled carbon tubes at low temperatures. The nucleation sites are sites of maximum coordination number of…
Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH-electrode potential conditions. Thus, a full atomic-level understanding…
Until now, the fabrication of electrocatalysts to guarantee long life of fuel cells and low consumption of noble metals remains a major challenge. The electrocatalysts based on metals or metal oxides which are used today are limited by the…
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…
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…
CoPt nanoparticle catalysts are integral to commercial fuel cells. Such systems are prohibitive to fully characterize with electronic structure calculations. Machine-learned potentials offer a scalable solution; however, such potentials are…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
Self-propelled chemically powered synthetic micron and nano-scale motors are being intensively studied because of the wide range of potential applications that exploit their directed motion. This paper considers even smaller…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Catalysis, particularly heterogeneous catalysis, is crucial in the chemical industry and energy storage. Approximately 80% of all chemical products produced by heterogeneous catalysis are produced by solid catalysts, which are essential for…
Early results on the plasma deposition of dielectric thin films on acoustic wave (AW) activated substrates revealed a densification pattern arisen from the focusing of plasma ions and their impact on specific areas of the piezoelectric…
The design of catalysts with desired chemical and thermal properties is viewed as a grand challenge for scientists and engineers. For operation at high temperatures, stability against structural transformations is a key requirement.…
Both quantum and classical behavior of single atomic spins on surfaces is determined by the local anisotropy of adatoms and their coupling to the immediate electronic environment. Yet adatoms seldom reside on surfaces alone and it is…
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…