Objective 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. Fields of science natural sciencesphysical sciencesatomic physicsnatural scienceschemical sciencescatalysisnatural scienceschemical sciencesorganic chemistryaliphatic compounds Programme(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) Topic(s) ERC-AG-PE4 - ERC Advanced Grant - Physical and Analytical Chemical sciences Call for proposal ERC-2013-ADG See other projects for this call Funding Scheme ERC-AG - ERC Advanced Grant Coordinator UNIVERSITEIT LEIDEN EU contribution € 2 499 995,00 Address Rapenburg 70 2311 EZ Leiden Netherlands See on map Region West-Nederland Zuid-Holland Agglomeratie Leiden en Bollenstreek Activity type Higher or Secondary Education Establishments Administrative Contact Bart Van Der Hoorn (Mr.) Principal investigator Gerardus Johannes Kroes (Prof.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data Beneficiaries (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all UNIVERSITEIT LEIDEN Netherlands EU contribution € 2 499 995,00 Address Rapenburg 70 2311 EZ Leiden See on map Region West-Nederland Zuid-Holland Agglomeratie Leiden en Bollenstreek Activity type Higher or Secondary Education Establishments Administrative Contact Bart Van Der Hoorn (Mr.) Principal investigator Gerardus Johannes Kroes (Prof.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data