Related papers: Unravelling CO adsorption on model single-atom cat…
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…
We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle we have applied the relatively new vdW-DF…
We report a combined microscopy and spectroscopy study of Au deposited on the Bi2Se3(0001) single crystal surface. At room temperature Au forms islands, according to the Volmer-Weber growth mode. Upon annealing to 100{\deg} C the Au…
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…
A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A…
First-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au nanotubes (Au(5, 3) and Au(5, 5)). For CO adsorption,…
The kinetics of a 2A + B2 = 2AB reaction on supported metal catalyst with spillover effects is investigated using Dynamic Monte Carlo simulations. In the presented model A particles can adsorb reversibly on both metal clusters and the…
Using a combination of scanning tunneling spectroscopy and atomic lateral manipulation, we obtained a systematic variation of the Kondo temperature ($T_\mathrm K$) of Co atoms on Ag(111) as a function of the surface state contribution to…
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Single-atom catalysts (SACs) have attracted ever-growing interest due to their high atom-utilization efficiency and potential for cost-effective of hydrogen production. However, enhancing the hydrogen evolution reaction (HER) performance…
In surface catalysis, the adsorption of carbon monoxide on transition-metal electrodes represents the prototype of strong chemisorption. Notwithstanding significant changes in the molecular orbitals of adsorbed CO, spectroscopic experiments…
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). A large variety of…
The Kondo effect is a many-body phenomenon allowing insight into the electronic and atomistic structure of spin-polarized adsorbates on metal surfaces. Its chemical control is intriguing because it deepens such insight, but the underlying…
We present a first-principles computational study of non-polar ZnO (10$\bar{1}$0) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to…
We have measured the effect of bonding of a CO molecule on the conductance of Au, Cu, Pt, and Ni atomic contacts at 4.2 K. When CO gas is admitted to the metal nano contacts, a conductance feature appears in the conductance histogram near…
We study how the binding energy, the vibrational frequencies and the adsorption isotherm of CO on Pd(100) are modified when the solid is subject to uniform strain. The parameters controlling the thermodynamics of adsorption (the adsorption…
Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in surface sciences and catalysis. Despite its simplicity, it has posed great challenges to theoretical modeling. Pretty much all existing density…
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,…