{"id":36420,"date":"1998-01-01T00:00:00","date_gmt":"1998-01-01T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-teorico-de-la-coordinacion-del-no2-a-metales-en-fase-gas-y-en-la-zeolita-cu-zsm5\/"},"modified":"1998-01-01T00:00:00","modified_gmt":"1998-01-01T00:00:00","slug":"estudio-teorico-de-la-coordinacion-del-no2-a-metales-en-fase-gas-y-en-la-zeolita-cu-zsm5","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/estudio-teorico-de-la-coordinacion-del-no2-a-metales-en-fase-gas-y-en-la-zeolita-cu-zsm5\/","title":{"rendered":"Estudio teorico de la coordinacion del no2 a metales en fase gas y en la zeolita cu-zsm5."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Luis Rodriguez Santiago <\/strong><\/h2>\n<p>En este trabajo se ha estudiado la coordinaci\u00f3n del no2 a diferentes \u00e1tomos met\u00e1licos en sistemas mno2 (m=cu, ag, be, mg, ca, sr) y m(no2)2 (m=mg,cu). Tambi\u00e9n se ha estudiado la coordinaci\u00f3n del no2 al cu+ en fase gas y en la zeolita cuzsm-5 como paso clave en la eliminaci\u00f3n de \u00f3xidos de nitr\u00f3geno en zeolitas. C\u00e1lculos de calibraci\u00f3n de diferentes m\u00e9todos basados en la teor\u00eda del funcional de la densidad indican la necesidad de incluir el intercambio exacto en el funcional, por ejemplo usando el m\u00e9todo b3lyp. En todos los sistemas mno2 el enlace es de tipo i\u00f3nico y la coordinaci\u00f3n m\u00e1s estable es la bidentada a trav\u00e9s de los dos ox\u00edgenos. El comportamiento de cu y mg en estos sistemas es muy similar, sin embargo, al a\u00f1adir otro no2 se encuentran importantes diferencias.  cuando estudiamos la coordinaci\u00f3n del no2 al cu+ en fase gas la coordinaci\u00f3n m\u00e1s estable es la monocoordinada a trav\u00e9s de un ox\u00edgeno, mientras en la zeolita es la bidentada. Adem\u00e1s, el enlace es mucho m\u00e1s fuerte en la zeolita (43 kcal\/mol) que en fase gas (26 kcal\/mol) debido a que una promoci\u00f3n 3d-4s en el cu+ reduce la repulsi\u00f3n con los ligandos aumentando la interacci\u00f3n electrost\u00e1tica entre el cu+ y los ligandos.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio teorico de la coordinacion del no2 a metales en fase gas y en la zeolita cu-zsm5.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio teorico de la coordinacion del no2 a metales en fase gas y en la zeolita cu-zsm5. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Luis Rodriguez Santiago <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 01\/01\/1998<\/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>Vicenc Branchadell Gallo<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Joan Bertran <\/li>\n<li>Francesc Illas (vocal)<\/li>\n<li>Antoni Oliva (vocal)<\/li>\n<li>Otilia Mo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Luis Rodriguez Santiago En este trabajo se ha estudiado la coordinaci\u00f3n del no2 a diferentes \u00e1tomos met\u00e1licos [&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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