Related papers: Adatom and nanoparticle dynamics on single-atom ca…
Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of the actual state of the catalyst nanoparticle and its interface with the tube. Using Tight Binding based atomistic computer simulations, we calculate carbon…
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reactants and a balanced strength of intermediates' binding make…
Alloyed metal nanoparticles are a promising platform for plasmonically enabled hot-carrier generation, which can be used to drive photochemical reactions. Although the non-plasmonic component in these systems has been investigated for its…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
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…
The magnetic anisotropy energy of Fe and Co monatomic nanowires both free-standing and at the step edge of a Pt surface is investigated within the framework of the density-functional theory and local-spin-density (LSDA) approximation.…
Metal oxides have been extensively investigated and applied in environmental remediation and protection, energy conversion and storage. Most of these diverse applications are results of a large diversity of the electronic states of metal…
We report the growth of Al-catalysed ZnO nanowires (NWs) using a thermal evaporation technique.Before the growth, the substrates were covered with a distribution of Al nano-island that act as seeds. We found that the density of NWs…
Tethered particle motion (TPM) --- the motion of a micro- or nanoparticle tethered to a substrate by a macromolecule --- is a system that has proven extremely useful for its ability to reveal physical features of the tether, because the…
The metastability of supported metal nanoparticles limits their application in heterogeneous catalysis at elevated temperatures due to their tendency to sinter. One strategy to overcome these thermodynamic limits on reducible oxide supports…
The complexity and richness of phenomena governing alloy crystal growth can be unraveled by examining the three-dimensional atomic-level distribution of elements and impurities incorporated during growth. These species act as atomic…
Porous materials are used in a variety of industrial applications owing to their large surface areas, large pore volumes, hierarchical porosities, and low densities. The motion of particles inside the pores of porous materials has attracted…
We present molecular dynamics simulations on the slow dynamics of a mixture of big and small soft-spheres with a large size disparity. Dynamics are investigated in a broad range of temperature and mixture composition. As a consequence of…
We investigate to what extent the magnetic properties of deposited nanostructures can be influenced by selecting as a support different surfaces of the same substrate material. Fully relativistic ab initio calculations were performed for Co…
The work of this thesis comprises extensive Noncontact Atomic Force Microscopy (NC-AFM) characterization of clean metal-oxide (YSZ(100)/(111) and MgO(100)) and graphitic (HOPG) supports as templates for the novel, photochemically induced…
The formation of iron oxide nanoparticles (NPs) presents challenges such as efficiency losses and fine dust emissions in practical iron combustion systems, highlighting the need for deeper understanding of the formation mechanisms and…
A new mechanism of nano-catalyst generation based on the spinodal nano-decomposition in self-regenerating perovskite catalysts for automotive-emissions control is proposed. To demonstrate existence of the spinodal nano-decomposition in real…
A constant supply of oxygen has been assumed to be necessary for the growth of titanium nanoparticles by sputtering. This oxygen supply can arise from a high background pressure in the vacuum system or from a purposely supplied gas. The…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…