{"id":26323,"date":"2018-03-09T09:18:05","date_gmt":"2018-03-09T09:18:05","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/modelling-of-adsorption-and-catalytic-processes-in-h-and-cu-exchanged-zsm-5-and-cha-zeolites\/"},"modified":"2018-03-09T09:18:05","modified_gmt":"2018-03-09T09:18:05","slug":"modelling-of-adsorption-and-catalytic-processes-in-h-and-cu-exchanged-zsm-5-and-cha-zeolites","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/modelling-of-adsorption-and-catalytic-processes-in-h-and-cu-exchanged-zsm-5-and-cha-zeolites\/","title":{"rendered":"Modelling of adsorption and catalytic processes in h+ and cu+ exchanged zsm-5 and cha zeolites"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Xavier Solans Monfort <\/strong><\/h2>\n<p>La presente tesis estudia dede un punto de vista te\u00f3rico diversos procesos que tienen lugar en el interior de zeolitas \u00e1cidas o intercambiadas por cationes cu+. La tesis se centra en dos zeolitas: la zsm-5 y la chabazita. adem\u00e1s, se incluye una introducci\u00f3n genera a las zeolitas y una descripci\u00f3n de las distintas aproximaciones que se pueden utilizar para modelizar este tipo de s\u00f3lidos. Esta tesis est\u00e1 constituida por cuatro estudios independientes. los dos primeros est\u00e1n relacionados con zeolitas intercambiadas por cationes cu+  y los dos \u00faltimos se refieren a zeolitas \u00e1cidas.  el primer estudio analiza la descomposici\u00f3n directa del mon\u00f3xido de nitr\u00f3geno (importante contaminante atmosf\u00e9rico) en la zeolita xuzsm-5. En concreto, se ha analizado la viabilidad de uno de los mecanismos catal\u00edticos postulados experimentalmente. Con esta finalidad, se ha explorado y analizado varios posibles intermedios de reacci\u00f3n como (no2)(no)cuz, (n2o3)cuz, (n2o)cuz o (o2)cuz, considerando m\u00faltiples conformaciones del ligando y los posibles estados electr\u00f3nicos. Nuestros resultados demuestran que la especie (no2)(no)cuz no es intermedio relevante en el proceso de descomposici\u00f3n.  el segundo estudio presenta la adsorci\u00f3n de h2 en la zeolita cucha. Se ha realizado c\u00e1lculos peri\u00f3dicos a nivel dft para analizar las posibles localizaciones de los cationes cu+ y su capacidad para adsorber h2. Los resultados obtenidos permiten interpretar los datos experimentales y confirman que las zeolitas que contienen cationes cu+ pueden almacenar mejor hidr\u00f3geno molecular que zeolitas con contra-cationes alcalinos.  el tercer estudio describe la isomerizaci\u00f3n ceto-en\u00f3lica del acetaldeh\u00eddo en la zeolita hzsm-5. Esta isomerizaci\u00f3n es la etapa determinante de la velocidad de la condensaci\u00f3n ald\u00f3lica. Adem\u00e1s, se han analizado el efecto de aumentar el tama\u00f1o del cluster y la fiabilidad de la aproximaci\u00f3n oniom en el campo de las zeolitas. La activi<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Modelling of adsorption and catalytic processes in h+ and cu+ exchanged zsm-5 and cha zeolites<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Modelling of adsorption and catalytic processes in h+ and cu+ exchanged zsm-5 and cha zeolites <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Xavier Solans Monfort <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 16\/10\/2003<\/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>Mariona Sodupe Roure<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan Bertr\u00e1n rusca <\/li>\n<li>piero Ugliengo (vocal)<\/li>\n<li>francesc Illas riera (vocal)<\/li>\n<li>anna Clotet romeu (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Xavier Solans Monfort La presente tesis estudia dede un punto de vista te\u00f3rico diversos procesos que tienen [&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 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