Download or read book Final Report Theoretical Studies of Surface Reactions on Metals and Electronic Materials written by and published by . This book was released on 2012 with total page 20 pages. Available in PDF, EPUB and Kindle. Book excerpt: This proposal describes the proposed renewal of a theoretical research program on the structure and reactivity of molecules adsorbed on transition metal surfaces. A new direction of the work extends investigations to interfaces between solid surfaces, adsorbates and aqueous solutions and includes fundamental work on photoinduced electron transport into chemisorbed species and into solution. The goal is to discover practical ways to reduce water to hydrogen and oxygen using radiation comparable to that available in the solar spectrum. The work relates to two broad subject areas: photocatalytic processes and production of hydrogen from water. The objective is to obtain high quality solutions of the electronic structure of adsorbate-metal-surface-solution systems so as to allow activation barriers to be calculated and reaction mechanisms to be determined. An ab initio embedding formalism provides a route to the required accuracy. New theoretical methods developed during the previous grant period will be implemented in order to solve the large systems involved in this work. Included is the formulation of a correlation operator that is used to treat localized electron distributions such as ionic or regionally localized distributions. The correlation operator which is expressed as a two-particle projector is used in conjunction with configuration interaction.
Download or read book Theoretical Studies of Surface Reactions on Metals and Electronic Materials Progress Report October 1 1990 January 31 1993 written by and published by . This book was released on 1993 with total page 15 pages. Available in PDF, EPUB and Kindle. Book excerpt: Studies of a variety of adsorbates on Ni have been completed; adsorption energies were determined for CH, CH2, CH3, H, NH3, H2O, and C6H6 on Ni(111). A refined calculation of the reaction of methane with Ni was completed. Other studies included H2 and SiH4 adsorption/decomposition on Si surfaces, Si-Si dimer bond length, activity energy barriers for reaction of CH4and CH3F with Si(111). Studies were begun on deposition of C on Ni(111). New directions were explored for reaction of methane with transition metal surfaces; work was completed for a Ni(111) surface containing a substitutional iron atom. Twenty abstracts of papers are presented.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 804 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
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Download or read book OAR Quarterly Index of Current Research Results written by and published by . This book was released on with total page 90 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Government wide Index to Federal Research Development Reports written by and published by . This book was released on 1965-03 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book ERDA Energy Research Abstracts written by United States. Energy Research and Development Administration and published by . This book was released on 1977 with total page 1352 pages. Available in PDF, EPUB and Kindle. Book excerpt:
