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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 article, the authors investigated the chemisorption site between the hollow and bridge sites, with a large molecular tilting angle relative to the surface normal, and showed that the molecular structure of the overlayer is coverage dependent, with the molecular tilt angle increasing with decreasing coverage.
Abstract: The interaction of thiol molecules with the Au(111) surface was investigated with state-of-the-art first-principles methods. We report theoretical evidence for the existence of a physisorption precursor to chemisorption, in agreement with experiment. The origins of inconsistency in recent studies regarding the adsorption site, geometry, and energetics of CH3S on the Au(111) surface were also investigated. We show that the chemisorption site is between the hollow and bridge sites, with a large molecular tilting angle relative to the surface normal. The molecular structure of the overlayer is coverage dependent, with the molecular tilting angle increasing with decreasing coverage. Increasing chain length up to three carbon atoms affects both the chemisorption energetics and the tilt angle. The inconsistency of tilting angles, reported for the fcc site is found to be a consequence of multiple local minima. The ordered structure of thiol molecules at different coverages was also investigated, confirming the r...
215 citations
TL;DR: In this article, the authors have clarified the apparent barrierless reaction mechanism of the backbond oxidation of the surface Si by incoming incoming molecules and found that the triplet-to-singlet spin conversion is crucial in explaining the incident energy dependence of the sticking probability of the Si molecules.
Abstract: Oxidation of the Si(001) surface was studied by the first principles calculation technique with spin-polarized gradient approximation. We have clarified the apparent barrierless reaction mechanism of the backbond oxidation of the surface Si by incoming ${\mathrm{O}}_{2}$ molecules. An ${\mathrm{O}}_{2}$ molecule does not attack directly the backbond but the oxidation occurs via metastable chemisorption states on the Si surface. We have also found that the triplet-to-singlet spin conversion is crucial in explaining the incident energy dependence of the sticking probability of ${\mathrm{O}}_{2}$ molecules.
215 citations
TL;DR: A systematic evaluation of six different natural adsorbents for the removal of Cr(VI) from aqueous solutions in batch process indicated that the adsorption processes were endothermic and chemical in nature.
215 citations
TL;DR: In this article, a brief resume of the relevant electrochemical and heterogeneous catalysis literature is expounded together with an analysis of the problem of chirality in two dimensions in order to show that, by utilizing an electrochemical surface science ap...
Abstract: The combination of electrochemical methods with the use of well-defined kinked metal surfaces allows the experimentalist to examine many fundamental aspects of asymmetric reactions at solid surfaces in a new and detailed manner. For example, by systematically changing both the stereogenic center on a particular chemisorbing molecule and also the molecular architecture of the metal surface, relationships between adsorption geometry and reactive sites on the metal surface may be deduced. In addition, by measuring the differential rate of chemisorption of chiral auxiliaries on R and S metal surfaces insights in to the mechanism of the so-called “Orito” reaction (whereby enantioselective hydrogenation of α-ketoesters is observed) may be deduced. In the present article, a brief resume of the relevant electrochemical and heterogeneous catalysis literature is expounded together with an analysis of the problem of chirality in two dimensions in order to show that, by utilizing an electrochemical surface science ap...
214 citations
TL;DR: The work presents a platform for manipulating the electrical properties and band structure of TMDCs using covalent functionalization and predicts WSe(2):NO at the Se vacancy sites as the predominant dopant species.
Abstract: Covalent functionalization of transition metal dichalcogenides (TMDCs) is investigated for air-stable chemical doping. Specifically, p-doping of WSe2 via NOx chemisorption at 150 °C is explored, with the hole concentration tuned by reaction time. Synchrotron based soft X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS) depict the formation of various WSe2–x–yOxNy species both on the surface and interface between layers upon chemisorption reaction. Ab initio simulations corroborate our spectroscopy results in identifying the energetically favorable complexes, and predicting WSe2:NO at the Se vacancy sites as the predominant dopant species. A maximum hole concentration of ∼1019 cm–3 is obtained from XPS and electrical measurements, which is found to be independent of WSe2 thickness. This degenerate doping level facilitates 5 orders of magnitude reduction in contact resistance between Pd, a common p-type contact metal, and WSe2. More generally, the work presents a platform for man...
213 citations