Related papers: Unravelling CO adsorption on model single-atom cat…
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…
Copper-based catalysts are of particular interest for electrochemical reduction of CO$_2$ (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studies have focused on the addition of other elements as…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
We report on a combined scanning tunneling microscopy (STM) and density functional theory (DFT) based investigation of Co atoms on Ge(111)2x1 surfaces. When deposited on cold surfaces, individual Co atoms have a limited diffusivity on the…
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…
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…
Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and…
Gold deposited on the Fe$_3$O$_4$(001) surface at room temperature was studied using Scanning Tunneling Microscopy (STM) and X-ray photoelectron spectroscopy (XPS). This surface forms a ($\sqrt2 \times \sqrt2$)R45$^{\circ}$ reconstruction,…
Oxide-supported single-atom catalysts are commonly modelled as a metal atom substituting surface cation sites in a low-index surface. Adatoms with dangling bonds will inevitably coordinate molecules from the gas phase, and adsorbates such…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function of CO coverage,…
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…
We have carried out a density functional study of the localized constraint on the delocalized, unoccupied resonance states in a mono atomic Au chain on a NiAl(110) surface by adsorption of a CO molecule on one of the adatoms in the chain.…
Contents: 5.1 Introduction 5.2 Concepts and definitions 5.3 The tight-binding picture of bonding 5.4 Adsorption of isolated adatoms 5.5 Alkali-metal adsorption: the traditional picture of on-surface adsorption 5.6 Substitutional adsorption…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…