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Final Report for Department of Energy Grant DE-FG02-91ER45455, "Theoretical Study of Reactions at the Electrode-Electrolyte Interface."

2009
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Release : 2009
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Book Synopsis Final Report for Department of Energy Grant DE-FG02-91ER45455, "Theoretical Study of Reactions at the Electrode-Electrolyte Interface." by :

Download or read book Final Report for Department of Energy Grant DE-FG02-91ER45455, "Theoretical Study of Reactions at the Electrode-Electrolyte Interface." written by . This book was released on 2009. Available in PDF, EPUB and Kindle. Book excerpt: In this project, reaction rates were predicted by numerical methods, in a collaboration with Argonne National Laboratory . Emphasis is on electron transfer and transport involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. In the latter part of the grant period we placed increased emphasis on development and use of self consistent tight binding methods for this kind of study. We showed that by careful fitting of results from first principles plane wave calculations, we could model surfaces and interfaces oxides and metals using these methods. We obtained results for the titanium/titanium oxide interface in this way and completed a model of the ruthenium dioxide surface using our innovative self consistent tight binding molecular dynamics methods. We completed development of a description of liquid water within the self consistent tight binding context and studied the rutile water 110 interface to determine if it is hydroxylated. A self consistent tight binding study of titanium metal surfaces demonstrated the usefulness of this method for metals. In collaboration with the Argonne group, we extended the tight binding calculations on rutile titania to the anatase form and made the first calculations of the relative stability of anatase and rutile as a function of crystallite size. We completed studies of small anatase particles in water using the method and found significant distortions of nanoparticle crystallite shapes as a consequence of interactions with the water.

Theoretical Study of Reactions at the Electrode-electrolyte Interface

1993
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Release : 1993
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Book Synopsis Theoretical Study of Reactions at the Electrode-electrolyte Interface by :

Download or read book Theoretical Study of Reactions at the Electrode-electrolyte Interface written by . This book was released on 1993. Available in PDF, EPUB and Kindle. Book excerpt: Electron transfer rates are predicted by numerical methods, in a collaboration with Argonne National Laboratory . Emphasis is on electron transfer involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. We have produced a new theory for description of the Jahn Teller effect in the solvation shell of the cuprous ion in aqueous solution, have implemented it in a molecular dynamics simulation and compared the results with experimental neutron scattering measurements on solutions containing the cuprous ion. A large amount of numerical data has been collected on the transition state of the ferrous ferric electron transfer reaction at an electrode. Work was completed on a polarizable and dissociable model of water for use in the electron transfer studies. New calculations of the conductivity in models of oxides have shown the existence of impurity conduction bands in such models for the first time.

Final Report Theoretical Studies of Surface Reactions on Metals and Electronic Materials

2012
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Release : 2012
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Book Synopsis Final Report Theoretical Studies of Surface Reactions on Metals and Electronic Materials by :

Download or read book Final Report Theoretical Studies of Surface Reactions on Metals and Electronic Materials written by . This book was released on 2012. 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.

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