Hydrogenation of ethylene by zinc oxide. I. Role of slow hydrogen chemisorption

Dent, Alexander L.; Kokes, R. J.

doi:10.1021/j100845a035

Cited by 125 publications

(48 citation statements)

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“…Both preparation and operation of the catalyst include its hydrogenation as an important step (Waugh 1992;French et al 2001aFrench et al , 2003b. The complex atomistic processes involved in sorption, reaction and then desorption of hydrogen from ZnO have captured the interest of both experimentalists and theoreticians (Taylor & Sickman 1932;Taylor & Strother 1934;Taylor & Liang 1947;Kubokawa & Toyama 1954;Low 1959Low , 1965Kubokawa 1960;Eischens et al 1962;Nagarjunan et al 1963;Peshev 1966;Dent & Kokes 1969;Morrison 1969;Narayana et al 1970a,b;Baraski & Galuszka 1976;Boccuzzi et al 1978;Watanabe 1978;Bowker et al 1981;Griffin & Yates 1982;Maslov et al 1982;Denisenko et al 1983;Roberts & Griffin 1986, 1988Burch et al 1990;Idriss & Barteau 1992;Waugh 1992;Ghiotti et al 1993;Nyberg et al 1996;Gines et al 1997;Mitra et al 1998;Lu et al 1999;Spencer 1999;Zapol et al 1999;Scarano et al 2001;Kazanskii & Pid'ko 2002;Kunat et al 2003;Rozovskii & Lin 2003;…”

Section: Hydrogen Dissociation Over Oxygen Terminated Polar Surface Omentioning

confidence: 99%

“…In particular, the potential sites for the physi-and chemisorption of hydrogen were considered on the catalytically important polar zinc (0001) and oxygen (0001) terminated surfaces of ZnO, while the nonpolar (1010) surface was used for comparison. The adsorption of hydrogen on the ZnO surface comprises two major modes (Eischens et al 1962;Dent & Kokes 1969;French et al 2003a): type I adsorption is the reversible dissociative adsorption of H 2 on Zn−O dimers (exposed at zinc oxide surfaces) that results in a pair of Zn−H and O−H species; type II is also dissociative adsorption of H 2 but is irreversible and yields bridging Zn−H−Zn and O−H. .…”

Section: Hydrogen Dissociation Over Oxygen Terminated Polar Surface Omentioning

confidence: 99%

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Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

et al. 2011

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A task-farm parallelization framework has been implemented in the ChemShell computational chemistry environment to provide a facility for parallelizing common chemical calculations, including finite-difference Hessian evaluation, the nudged elastic band method for reaction path optimization, and population-based methods for global optimization. The optimization methods are provided by a parallel interface to the DL-FIND optimization library. As ChemShell can already exploit parallel external programs for energy and gradient evaluations, the new methods result in a two-level approach to parallelization that gives significantly improved performance for massively parallel calculations. For typical systems, speed-up factors of five to eight times have been observed compared with non-task-farmed calculations. The task-farming version of ChemShell has been used to study the heterolytic dissociation of a hydrogen molecule over a polar oxygen-terminated surface of aluminium-doped zinc oxide using an embedded cluster hybrid QM/MM approach. We calculate a 42 kcal mol −1 heat of reaction and a 30 kcal mol −1 activation energy, which is equivalent to a high backward reaction barrier of 72 kcal mol −1 per H 2 molecule, in close agreement with temperature programmed desorption experiments. The dissociation path includes a stable intermediate comprising a hydride ion in an oxygen vacancy and physisorbed atomic hydrogen.

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Section: Hydrogen Dissociation Over Oxygen Terminated Polar Surface Omentioning

confidence: 99%

Section: Hydrogen Dissociation Over Oxygen Terminated Polar Surface Omentioning

confidence: 99%

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

et al. 2011

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“…[2] However, our study is also of interest in the context of the wellknown use of zinc reagents in organic synthesis, for example, with olefins and other unsaturated compounds. [25] The adsorption of ethene on bulk zinc oxide at room temperature is fast and reversible, [26] but neither the adsorption enthalpy nor the structure of the product is known. Ethene coordinates side-on to one zinc atom of Zn 4 O 4 (1) [ Figure 5, Eq.…”

mentioning

confidence: 99%

Interaction of Zinc Oxide Clusters with Molecules Related to the Sulfur Vulcanization of Polyolefins (“Rubber”)

Steudel

2006

Chemistry A European J

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The vulcanization of rubber by sulfur is a large-scale industrial process that is only poorly understood, especially the role of zinc oxide, which is added as an activator. We used the highly symmetrical cluster Zn(4)O(4) (T(d)) as a model species to study the thermodynamics of the initial interaction of various vulcanization-related molecules with ZnO by DFT methods, mostly at the B3LYP/6-31+G* level. The interaction energy of Lewis bases with Zn(4)O(4) increases in the following order: COCSSH.

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“…The identity and the number of surface species have been the subject of an extended polemic In the literature [74][75][76]. In early works [77,78], two types were postulated, A and B.…”

Section: Catalyst Reduction and Evolution Of Cogmentioning

confidence: 99%

“…In a recent temperature-programmed desorption study, Baranski and Galuszka [85] claimed the existence of six or seven types of hydrogen species on ZnO. Using the notation of Dent and Kokes [76], the reversible type occurring at room temperature (type I) is attributed to a dissociative chemisorption of Hg on ZnO pair sites giving bands at 1710 and 3500 -] cm , due to ZnH and ZnOH species respectively as was established by the work of Eischens et a_[_. [74].…”

Section: Catalyst Reduction and Evolution Of Cogmentioning

confidence: 99%

Kinetics and mechanism of methanol decomposition over zinc oxide

Tawarah

Hansen

1984

Journal of Catalysis

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Tawarah, Khalid Moh'd, "Kinetics and mechanism of methanol decomposition over zinc oxide " (1982). Retrospective Theses and Dissertations. 7547. http://lib.dr.iastate.edu/rtd/7547 INFORMATION TO USERSThis reproduction was made from a copy of a document sent to us for microfilming. While the most advanced technology has been used to photograph and reproduce this document, the quality of the reproduction is heavily dependent upon the quality of the material submitted.The following explanation of techniques is provided to help clarify markings or notations which may appear on this reproduction. 1. The sign or "target" for pages apparently lacking from the document photographed is "Missing Page(s)". If it was possible to obtain the missing page(s) or section, they are spliced into the film along with adjacent pages. This may have necessitated cutting througli an image and duplicating adjacent pages to assure complete continuity. When an image on the film is obliterated with a round black mark, it is anindication of either blurred copy because of movement during exposure, duplicate copy, or copyrighted materials that should not have been filmed. For blurred pages, a good image of the page can be found in the adjacent frame. If copyrighted materials were deleted, a target note will appear listing the pages in the adjacent frame.3. When a map, drawing or chart, etc., is part of the material being photographed, a definite method of "sectioning" the material has been followed. It is customary to begin filming at the upper left hand comer of a large sheet and to continue from left to right in equal sections with small overlaps. If necessary, sectioning is continued again-beginning below the first row and continuing on until complete.

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Hydrogenation of ethylene by zinc oxide. I. Role of slow hydrogen chemisorption

Cited by 125 publications

References 1 publication

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

Interaction of Zinc Oxide Clusters with Molecules Related to the Sulfur Vulcanization of Polyolefins (“Rubber”)

Kinetics and mechanism of methanol decomposition over zinc oxide

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