To provide a basis for understanding the reactive processes on nickel surfaces at fuel cell anodes, we investigate the influence of an external electric field on the dehydrogenation of methyl species on a Ni(111) surface using density functional theory calculations. The structures, adsorption energies and reaction barriers for all methyl species dissociation on the Ni(111) surface are identifie...

A reversible switching of the easy axis of magnetization for Ni on Cu(001) from in plane to out of plane is found by changing the partial pressure of hydrogen in the gas phase around the sample, allowing even for oscillations of the magnetization direction. A quantitative low-energy electron diffraction study of the diffracted intensity versus electron energy [I(E)] shows that the hydrogen-indu...

Conversional hydrotreating catalysts mostly use Ni-promoted MoS2 as active sites. Modifying conventional hydrotreating catalyst surface of MoS2 by selectively introducing carbon atom into catalyst crystal structure can lead to an improved electronic property, increased capability of hydrogen adsorption and dissociation. Such process will effectively increase catalyst hydrogenation activity and ...

We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties, a suitably coarse-grained bead-spring model is simulated by molecular dynamics methods with model parameters directly derived from quantum chemical calculations. The surface interactions are ...

The study was carried out on the sorption of heavy metals (Ni2+, Cu2+, Pb2+, and Cd2+) under static conditions from single- and multicomponent aqueous solutions by raw and pretreated clinoptilolite. The sorption has an ion-exchange nature and consists of three stages, i.e., the adsorption on the surface of microcrystals, the inversion stage, and the moderate adsorption in the interior of the mi...

-The adsorption of Ni(II) and Cu(II) on to the clay minerMs kaolinite, chlorite, and illite has been investigated. The quantity of Ni(II) at pH 6 and Cu(II) at pH 5 adsorbed has been found to vary in the manner chlorite > illite > kaolinite. Examination of the mode of bonding of the metal ions to the clay minerals using X-ray photoelectron spectroscopy (XPS) has been carried out. Comparison of ...

We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted in the single-particle nature of exchange and we test it on a range of spin systems. We investigate in detail the role of spin in the nonlocal correlation driven adsorption of H_{2} and CO_{2} in the linear magnets M...

This article gives you proof that bimetallic transition metal clusters with the difference in electronegativity are better catalysts than monoatomic one. To prove this fact, a study of ethylene adsorption on bimetallic clusters vanadium-nickel VnNim (2≤n+m≤6) has been demonstrated. Our result shows that hardness has a quite good linear correlation with the non-Lewis of VnNi (n=1-5) cluster (R2=...

Molybdenum disulfide (MoS2)-based materials have been recently identified as promising electrocatalysts for hydrogen evolution reaction (HER). However, little work has been done to improve the catalytic performance of MoS2 toward HER in alkaline electrolytes, which is more suitable for water splitting in large-scale applications. Here, it is reported that the hybridization of 0D nickel hydr(oxy...

With a view to study the leaching potential and consequently surface and ground water contamination, the adsorption of dimethoate on five soils of different characteristics has been carried out by using a batch equilibrium technique. A spectrophotometric methodology based on the reaction of thioglycolic acid, formed from microwave assisted alkaline hydrolysis of dimethoate, with carbon disulfid...