Cel 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. Dziedzina nauki natural sciencesphysical sciencesatomic physicsnatural scienceschemical sciencescatalysisnatural scienceschemical sciencesorganic chemistryaliphatic compounds Program(-y) 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) Temat(-y) ERC-AG-PE4 - ERC Advanced Grant - Physical and Analytical Chemical sciences Zaproszenie do składania wniosków ERC-2013-ADG Zobacz inne projekty w ramach tego zaproszenia System finansowania ERC-AG - ERC Advanced Grant Instytucja przyjmująca UNIVERSITEIT LEIDEN Wkład UE € 2 499 995,00 Adres RAPENBURG 70 2311 EZ Leiden Niderlandy Zobacz na mapie Region West-Nederland Zuid-Holland Agglomeratie Leiden en Bollenstreek Rodzaj działalności Higher or Secondary Education Establishments Kontakt administracyjny Bart Van Der Hoorn (Mr.) Kierownik naukowy Gerardus Johannes Kroes (Prof.) Linki Kontakt z organizacją Opens in new window Strona internetowa Opens in new window Koszt całkowity Brak danych Beneficjenci (1) Sortuj alfabetycznie Sortuj według wkładu UE Rozwiń wszystko Zwiń wszystko UNIVERSITEIT LEIDEN Niderlandy Wkład UE € 2 499 995,00 Adres RAPENBURG 70 2311 EZ Leiden Zobacz na mapie Region West-Nederland Zuid-Holland Agglomeratie Leiden en Bollenstreek Rodzaj działalności Higher or Secondary Education Establishments Kontakt administracyjny Bart Van Der Hoorn (Mr.) Kierownik naukowy Gerardus Johannes Kroes (Prof.) Linki Kontakt z organizacją Opens in new window Strona internetowa Opens in new window Koszt całkowity Brak danych