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Towards a chemically accurate description of reactions on metal surfaces

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.

Convocatoria de propuestas

ERC-2013-ADG
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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

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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
Coste total
Sin datos

Beneficiarios (1)