Related papers: CO-Induced Restructuring on Stepped Pt Surfaces: A…
The interaction of carbon monoxide molecules with atomic-scale platinum nanojunctions is investigated by low temperature mechanically controllable break junction experiments. Combining plateaus' length analysis, two dimensional…
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O…
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…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
We report CO-induced lifting of the hexagonal surface reconstruction on Au (001). Using in-situ surface x-ray scattering, we determined a pressure-temperature phase diagram for the reconstruction and measured the dynamical evolution of the…
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Oxidation reaction of CO on a single platinum crystal is a reaction-diffusion system that may exhibit bistable, excitable, and oscillatory behavior. We studied the effect of a stochastic signal artificially introduced into the system…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
The coarsening of catalytically-active metal clusters is often accelerated by the presence of gases through the formation of mobile intermediates, though the exact mechanism through which this happens is often subject to debate. We use…
Chemical waves of CO oxidation on platinum surfaces exhibit complex spatio-temporal self-oscillations, yet the local electronic mechanisms driving their propagation remain poorly understood under operando conditions. In this work, we…
Step patterns on vicinal $(2\times1)$ reconstructed surfaces of noble metals Au(110) and Pt(110), miscut towards the (100) orientation, are investigated. The free energy of the reconstructed surface with a network of crossing opposite steps…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
Here we present a structural study of pentacene (Pn) thin films on vicinal Ag(111) surfaces by He atom diffraction measurements and density functional theory (DFT) calculations supplemented with van der Waals (vdW) interactions. Our He atom…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…