Adsorption of CO on metal atoms surfaces is one of the most thoroughly studied adsorption systems. It is a prototypical model system for investigating molecular adsorption, and of fundamental importance in many catalytic reactions. However, real catalysts often consists of several components, and offer geometric and electronic properties different from the elemental surfaces. The Ni3Al(111) sur...

We present an extensive density functional theory analysis of the structural, electronic, and magnetic properties isolated $3d$ transition metal adatoms (from Ti to Co) adsorbed on free-standing Ni(111)-supported graphene. discuss how energetics different adsorption sites is influenced by filling $d$-orbital across series identify a direct correlation between adatom-graphene distance degree cha...

Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing t...

The adsorption of a single Ag atom on both clear Si(111)-7 × 7 and 19 hydrogen terminated Si(111)-7 × 7 (hereafter referred as 19H-Si(111)-7 × 7) surfaces has been investigated using first-principles calculations. The results indicated that the pre-adsorbed H on Si surface altered the surface electronic properties of Si and influenced the adsorption properties of Ag atom on the H terminated Si ...

An ab initio study of the adsorption processes on NOx compounds on (110) SnO2 surface is presented with the aim of providing theoretical hints for the development of improved NOx gas sensors. From first principles calculations (DFT-GGA approximation), the most relevant NO and NO2 adsorption processes are analyzed by means of the estimation of their adsorption energies. The resulting values and ...

the present paper aims to investigate the role of open metal site metal-organic frameworks (mofs) on hydrogen adsorptivity using periodic boundary condition (pbc) density functional theory (dft). hence, mil-47-m (m = v and fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. four different chemical sites were identified in every cluster sect...

UNLABELLED BACKGROUND The enzymatic hydrolysis step converting lignocellulosic materials into fermentable sugars is recognized as one of the major limiting steps in biomass-to-ethanol process due to the low efficiency of enzymes and their cost. Xylanases have been found to be important in the improvement of the hydrolysis of cellulose due to the close interaction of cellulose and xylan. In t...

Isoreticular metal organic frameworks (IRMOFs) have shown high uptake capabilities for storage of H₂ (11.5 wt % at 77 K and 170 bar). A significant literature has employed fragment models and a single adsorbed H₂ to identify adsorption sites within IRMOFs, as well as the necessary adsorbate-adsorbent interactions needed to reach sufficient adsorption enthalpy for practical usage, however at hig...

An accurate description of oxygen dissociation pathways and kinetics for various local adlayer environments is key for an understanding not just of the coverage dependence of oxygen sticking, but also of reactive steady states in oxidation reactions. Density functional theory analysis for M(100) surfaces with M=Pd, Rh, and Ni, where O prefers the fourfold hollow adsorption site, does not suppor...

The desorption of methanol and dimethyl ether has been studied over fresh and hydrocarbon-occluded ZSM-5 catalysts with Si/Al ratios of 25, 36 and 135 using a temporal analysis of products reactor. The catalysts were characterized by XRD, SEM, N2 physisorption and pyridine FT-IR. The crystal size increases with Si/Al ratio from 0.10 to 0.78 μm. The kinetic parameters were obtained using the Red...