Objetivo This proposal attacks the four major challenges facing theorists who aim to make accurate predictions for reactions of molecules on metal surfaces. The research is curiosity driven, but also of practical importance to an accurate description of heterogeneous catalysis, which enables the production of > 90% of man made chemicals. The central goal is to enable the ab initio computation of chemically accurate barrier heights for reactions with metal surfaces of catalytic interest.In the first challenge addressed, to establish the accuracy of a new electronic structure method we will test whether specific reaction parameter density functional theory (SRP-DFT) can describe reactions like dissociation of N2 on Ru(0001), CH4 on Pt(111), and H2 on Pt containing surfaces of catalytic interest with chemical accuracy. We will try to put SRP-DFT on a ab initio basis by fitting SRP density functionals to single point Quantum Monte-Carlo calculations. Second, we aim to achieve an accurate description of the effect of surface phonons on reaction through implementing Ab Initio Molecular Dynamics calculations on systems like CHD3 + Pt(111), CH4 + Pt(533), and N2 + Ru(0001). Third, we additionally aim to achieve an accurate description of the effect of electron-hole pair excitation on reaction in systems like N2 + Ru(0001) by implementing a new method called Ab Initio Molecular Dynamics with Electronic Friction, using a novel and efficient way to accurately compute the required friction coefficients. The fourth goal is to achieve an accurate quantum dynamical description of the reaction of hydrogen containing polyatomic molecules at surfaces at incidence energies of catalytic interest (in the quantum regime). The quantum dynamics calculations will treat all molecular degrees of freedom and one surface mode, which will ultimately enable detailed interpretations of recently observed mode-selectivity, bond-selectivity, and steric effects in the reaction of methane with metal surfaces. Ámbito científico natural sciencesphysical sciencesatomic physicsnatural scienceschemical sciencescatalysisnatural scienceschemical sciencesorganic chemistryaliphatic compounds Programa(s) FP7-IDEAS-ERC - Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Tema(s) ERC-AG-PE4 - ERC Advanced Grant - Physical and Analytical Chemical sciences Convocatoria de propuestas ERC-2013-ADG Consulte otros proyectos de esta convocatoria Régimen de financiación ERC-AG - ERC Advanced Grant Coordinador UNIVERSITEIT LEIDEN Aportación de la UE € 2 499 995,00 Dirección Rapenburg 70 2311 EZ Leiden Países Bajos Ver en el mapa Región West-Nederland Zuid-Holland Agglomeratie Leiden en Bollenstreek Tipo de actividad Higher or Secondary Education Establishments Contacto administrativo Bart Van Der Hoorn (Mr.) Investigador principal Gerardus Johannes Kroes (Prof.) Enlaces Contactar con la organización Opens in new window Sitio web Opens in new window Coste total Sin datos Beneficiarios (1) Ordenar alfabéticamente Ordenar por aportación de la UE Ampliar todo Contraer todo UNIVERSITEIT LEIDEN Países Bajos Aportación de la UE € 2 499 995,00 Dirección Rapenburg 70 2311 EZ Leiden Ver en el mapa Región West-Nederland Zuid-Holland Agglomeratie Leiden en Bollenstreek Tipo de actividad Higher or Secondary Education Establishments Contacto administrativo Bart Van Der Hoorn (Mr.) Investigador principal Gerardus Johannes Kroes (Prof.) Enlaces Contactar con la organización Opens in new window Sitio web Opens in new window Coste total Sin datos