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Theoretical Characterization of Water-Surfaces Interactions

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dc.contributor.advisor Poissier, Adrien en_US
dc.contributor.author Poissier, Adrien en_US
dc.contributor.other Department of Physics en_US
dc.date.accessioned 2013-05-22T17:35:25Z
dc.date.accessioned 2015-04-24T14:47:15Z
dc.date.available 2013-05-22T17:35:25Z
dc.date.available 2015-04-24T14:47:15Z
dc.date.issued 2011-12-01 en_US
dc.identifier Poissier_grad.sunysb_0771E_10821 en_US
dc.identifier.uri http://hdl.handle.net/1951/59827 en_US
dc.identifier.uri http://hdl.handle.net/11401/71379 en_US
dc.description 159 pg. en_US
dc.description.abstract Much effort is being devoted to the understanding of water-substrate interactions at metallic or semiconducting surfaces with catalytic properties. Confined water represents a great interest for physicists and chemists interested in state-of-the-art technologies such as, fuel cells where the rates of proton have to be controlled, nano-sensors, heterogeneous catalysis, or nano-fluids. Creation of hydrogen gas from water dissociation, also remains an important challenge in order to complete the cycle of CO2 free green energies production. Photocatalytic processes, with semiconducting substrates such as GaN 1010 seem to represent strong candidates towards this achievement. This work focuses on the investigation of water-substrate interactions. It is mainly directed from first-principle calculations with molecular dynamics simulations. The nature of the hydrogen bond is broadly discussed and comparisons between water-water and water-substrate are proposed. Interesting features of spontaneous metal polarization are also put in evidence and electrochemical mechanisms are explained. en_US
dc.description.sponsorship This work is sponsored by the Stony Brook University Graduate School in compliance with the requirements for completion of degree. en_US
dc.format Monograph en_US
dc.format.medium Electronic Resource en_US
dc.language.iso en_US en_US
dc.publisher The Graduate School, Stony Brook University: Stony Brook, NY. en_US
dc.subject.lcsh Physics--Condensed matter physics en_US
dc.subject.other ab-initio, metal, Physics, simulation, surface, Water en_US
dc.title Theoretical Characterization of Water-Surfaces Interactions en_US
dc.type Dissertation en_US
dc.mimetype Application/PDF en_US
dc.contributor.committeemember Allen, Philip en_US
dc.contributor.committeemember Fernandez-Serra, Maria-Victoria en_US
dc.contributor.committeemember Dawber, Matthew en_US
dc.contributor.committeemember Stacchiola, Dario en_US
dc.contributor.committeemember Calder, Alan en_US

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