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Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…

Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…

The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…

We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.…

We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study…

We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 eV, and the physisorbed molecule can chemically react with…

Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…

The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…

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…

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 adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…

Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…

Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…

First principles calculations of the geometric and electronic structures have been performed for two coverages (0.25 ML and 0.5 ML) of C on Ni(001) to understand the mechanism of the Ni(001) reconstruction induced by carbon adsorption. The…

Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…

In the present work, we study the structures and molecular geometries of $CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using computational calculations based on the density functional theory (DFT), we analyze the most…

The adsorption of PBr3 on the Si(100)-2$\times$1 surface was studied by scanning tunneling microscopy (STM) and density functional theory (DFT). The PBr3 molecule completely dissociates on the Si(100) surface at room temperature into P and…

The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…

We study the interaction of H$_2$, O$_2$, CO, H$_2$O and OH molecules with the vacancy defects of graphene and silicene. Atoms around the bare vacancy reconstruct and specific chemically active sites are created. While H$_2$, O$_2$ and CO…