{"id":110438,"date":"2018-03-11T10:36:24","date_gmt":"2018-03-11T10:36:24","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/aplicacion-de-la-teoria-del-funcional-de-la-densidad-al-estudio-de-la-adsorcion-de-agua-e-hidroxilo-sobre-superficies-de-platino-y-rodio\/"},"modified":"2018-03-11T10:36:24","modified_gmt":"2018-03-11T10:36:24","slug":"aplicacion-de-la-teoria-del-funcional-de-la-densidad-al-estudio-de-la-adsorcion-de-agua-e-hidroxilo-sobre-superficies-de-platino-y-rodio","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica-fisica\/aplicacion-de-la-teoria-del-funcional-de-la-densidad-al-estudio-de-la-adsorcion-de-agua-e-hidroxilo-sobre-superficies-de-platino-y-rodio\/","title":{"rendered":"Aplicaci\u00f3n de la teor\u00eda del funcional de la densidad al estudio de la adsorci\u00f3n de agua e hidroxilo sobre superficies de platino y rodio"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Raquel Blanco Alemany <\/strong><\/h2>\n<p>El objetivo general de esta tesis doctoral es llevar a cabo un estudio te\u00f3rico sistem\u00e1tico de la adsorci\u00f3n de agua e hidroxilo sobre superficies de rodio y platino. El estudio se centrar\u00e1 en superficies  con orientaci\u00f3n cristalogr\u00e1fica (111),  (100) y (110), que se modelizar\u00e1n utilizando clusters met\u00e1licos o sistemas con condiciones de contorno peri\u00f3dicas.   como objetivos concretos, se desea estimar la energ\u00eda de adsorci\u00f3n de mon\u00f3meros de agua e hidroxilo, sobre los diferentes sitios de adsorci\u00f3n de cada superficie. Dicha energ\u00eda de adsorci\u00f3n se obtendr\u00e1 a partir de la diferencia de energ\u00eda entre la mol\u00e9cula adsorbida, por una parte, y por otra, la mol\u00e9cula en fase gas y la superficie, sin interacci\u00f3n entre ambas. As\u00ed pues, se analizar\u00e1 la estabilidad relativa entre distintos sitios de adsorci\u00f3n, el efecto sobre la energ\u00eda de adsorci\u00f3n de la orientaci\u00f3n cristalogr\u00e1fica y el tipo de metal.  adem\u00e1s, para cada sitio de adsorci\u00f3n se determinar\u00e1:  la geometr\u00eda interna del adsorbato.  la orientaci\u00f3n con respecto a la superficie met\u00e1lica.  la distribuci\u00f3n de cargas de mulliken.  los orbitales moleculares que intervienen en la formaci\u00f3n del enlace con la superficie y su forma.  las frecuencias de vibraci\u00f3n del adsorbato.  aparte de estudiar los distintos tipos de sitios de adsorci\u00f3n, tambi\u00e9n se realizar\u00e1 una optimizaci\u00f3n total de la geometr\u00eda del agua, dejando que \u00e9sta pueda moverse libremente por la superficie met\u00e1lica, sin ning\u00fan tipo de restricci\u00f3n.  una vez terminado el an\u00e1lisis anterior, se estudiar\u00e1 el efecto de aplicar un campo el\u00e9ctrico externo perpendicular a la superficie met\u00e1lica sobre las propiedades mencionadas anteriormente: estabilidad relativa de los sitios de adsorci\u00f3n, geometr\u00eda molecular, orientaci\u00f3n respecto a la superficie, frecuencias, etc.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Aplicaci\u00f3n de la teor\u00eda del funcional de la densidad al estudio de la adsorci\u00f3n de agua e hidroxilo sobre superficies de platino y rodio<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Aplicaci\u00f3n de la teor\u00eda del funcional de la densidad al estudio de la adsorci\u00f3n de agua e hidroxilo sobre superficies de platino y rodio <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Raquel Blanco Alemany <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Alicante<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 20\/07\/2011<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Jos\u00e9 Manuel Orts Mateo<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan  manuel P\u00e9rez mart\u00ednez <\/li>\n<li>Mar\u00eda  teresa Pineda rodriguez (vocal)<\/li>\n<li>Elena m. Pastor tejera (vocal)<\/li>\n<li>josep manel Ricart pla (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Raquel Blanco Alemany El objetivo general de esta tesis doctoral es llevar a cabo un estudio te\u00f3rico [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[19166,1424,560],"tags":[203550,188151,49123,19339,147080,220466],"class_list":["post-110438","post","type-post","status-publish","format-standard","hentry","category-alicante","category-electroquimica","category-quimica-fisica","tag-elena-m-pastor-tejera","tag-jose-manuel-orts-mateo","tag-josep-manel-ricart-pla","tag-juan-manuel-perez-Martinez","tag-maria-teresa-pineda-rodriguez","tag-raquel-blanco-alemany"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/110438","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=110438"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/110438\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=110438"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=110438"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=110438"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}