Topic
Chemisorption
About: Chemisorption is a research topic. Over the lifetime, 16298 publications have been published within this topic receiving 554989 citations.
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TL;DR: In this paper, the NO bond activation at a corrugated Ru(0001) surface was investigated using density functional theory, and it was found that the favorable barriers at the step edges result from the attractive chemisorption potential energies of the noninteracting reaction products, atomic N and O, and from a minimal degree of intramolecular repulsion mediated through the substrate.
Abstract: The NO bond activation at a corrugated Ru(0001) surface is investigated using density functional theory. Monatomic steps in the Ru surface are found to offer completely new reaction pathways with highly reduced energy barriers compared to reaction at a flat surface. The calculated energy barriers are found to be dominated by final state effects. The favorable barriers at the step edges result from the attractive chemisorption potential energies of the noninteracting reaction products, atomic N and O, and from a minimal degree of intramolecular repulsion mediated through the substrate.
169 citations
TL;DR: In this article, the hydrogenolysis of n-butane was studied on Mo and M02C supported on A12O3 as well as on bulk carbides Mo2C and α-MoC1-x.
169 citations
TL;DR: It is shown that the fluorination of graphene sheets in Bernal (AB)-stacked bilayer graphene grown by chemical vapour deposition on a single-crystal CuNi(111) surface triggers the formation of interlayer carbon–carbon bonds, resulting in a fluorinated diamond monolayer (‘F-diamane’).
Abstract: Notwithstanding the numerous density functional studies on the chemically induced transformation of multilayer graphene into a diamond-like film carried out to date, a comprehensive convincing experimental proof of such a conversion is still lacking. We show that the fluorination of graphene sheets in Bernal (AB)-stacked bilayer graphene grown by chemical vapour deposition on a single-crystal CuNi(111) surface triggers the formation of interlayer carbon-carbon bonds, resulting in a fluorinated diamond monolayer ('F-diamane'). Induced by fluorine chemisorption, the phase transition from (AB)-stacked bilayer graphene to single-layer diamond was studied and verified by X-ray photoelectron, UV photoelectron, Raman, UV-Vis and electron energy loss spectroscopies, transmission electron microscopy and density functional theory calculations.
169 citations
TL;DR: In this paper, a mixture of bimetallic Au-Pd catalysts supported on silica with different Au/Pd atomic ratios were prepared by simultaneous reduction of palladium and gold precursors by ethanol in the presence of polyvinylpyrrolidone (PVP).
Abstract: Bimetallic Au-Pd catalysts supported on silica with different Au/Pd atomic ratios were prepared by simultaneous reduction of palladium and gold precursors by ethanol in the presence of the polymer, polyvinylpyrrolidone (PVP). Formation of alloyed particles was detected by means of X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM) and CO chemisorption measurements. The catalysts were tested in the catalytic oxidation of CO using a plug–flow reactor. The CO conversion was determined as a function of temperature. The monometallic palladium and the palladium-rich catalysts behaved quite similarly and were the most active catalysts. A drastic reduction of the CO oxidation activity was observed for the 50/50 Au/Pd catalyst and for samples with increasing amount of gold.
169 citations
TL;DR: In this article, the adsorption properties of a variety of atoms (H, O, N, S, and C), molecules (N2, HCN, CO, NO, and NH3) and molecular fragments (CN, NH2, NH, CH3, CH2, CH, HNO, NOH, and OH) are calculated on the (0001) facet of ruthenium using periodic, selfconsistent, density functional theory calculations (DFT-GGA) at 1/4 ML coverage.
169 citations