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I present here the results of the first principles studies of the adsorption energetics of the intermediates of the oxygen electro-reduction reaction (ORR) on the Se modified Ru(0001) surface. The calculations were performed for the 1/3 ML…
We report a comparative ab-initio study of different types of adsorbates and their adsorption mechanism on the field-emission performance of single-walled carbon nanotubes by analyzing electrical properties and transport characteristics and…
The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first three rows of the periodic table, together with selected…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
It is generally assumed that one solute atom will occupy only one lattice site in a substitutional solid solution. We here report an interesting discovery by first-principles calculations that a large solute atom can replace multiple matrix…
We investigate equilibrium and transport properties of a copper phthalocyanine (CuPc) molecule adsorbed on Au(111) and Ag(111) surfaces. The CuPc molecule has essentially three localized orbitals close to the Fermi energy resulting in…
Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru(0001) is different and somewhat anomalous compared to that over other transition metal surfaces and, in particular,…
Understanding the oxidation and reduction mechanisms of catalytically active transition metal nanoparticles is important to improve their application in a variety of chemical processes. In nanocatalysis the nanoparticles can undergo…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
Over 90 % of all chemical manufacture uses a solid catalyst. Related work thus responds to major societal demand. This study is of water-gas shift on platinum for hydrogen production. The close-packed Pt(111) surface catalyses this process.…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
An ab initio density functional study was performed investigating the adsorption of CO$_2$ on the neutral boron B$_{n}$ ($n = 10-13$) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters,…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
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…
Chemisorption on ferromagnetic and non-magnetic surfaces is discussed within the Newns-Anderson-Grimley model along with the Stoner model of ferromagnetism. In the case of ferromagnetic surfaces, the adsorption energy is formulated in terms…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
Electrochemical reduction is a promising way to make use of CO$_2$ as feedstock for generating renewable fuel and valuable chemicals. Several metals can be used in the electrocatalyst to generate CO and formic acid but hydrogen formation is…
The differences in the behavior of Re (n-type) and Au (p-type) dopant atoms in single-layered MoS2 were investigated by in situ scanning transmission electron microscopy. Re atoms tend to occupy Mo sites, while Au atoms exist as adatoms and…
The adsorption geometry of perfluorinated copper-phthalocyanine molecules (F_{16}CuPc) on Cu(111) and Ag(111) is studied using X-ray standing waves. A detailed, element-specific analysis taking into account non-dipolar corrections to the…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…