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STEPDYN

H2 and CH4 Dissociation Dynamics on Stepped Metal Surfaces via First-Principles Simulations

Total Cost €

0

EC-Contrib. €

0

Partnership

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 STEPDYN project word cloud

Explore the words cloud of the STEPDYN project. It provides you a very rough idea of what is the project "STEPDYN" about.

small    fellowship    dissociation    phd    stepped    scientifically    cu    semi    scattering    systematically    reactive    active    density    motion    internationally    reaction    with    stimulating    srp    structural    fundamental    models    methodological    metal    molecules    linked    freedom    post    ch4    expertise    methane    maturing    grounding    theoretical    step    ni    nickel    deepen    catalysis    matured    accurate    degrees    combine    explored    mc    surface    copper    tune    modeling    functional    methanol    ab    catalyst    stepdyn    dynamics    initio    localized    computational    months    anisotropy    gap    solid    activated    interface    description    nuclear    energy    construct    sites    211    h2    molecular    appropriate    scientific    career    time    researcher    heterogeneous    experts    first    group    theory    employ    leader    close    gas    material    particles    achievements    surfaces    skills    doc    catalytic    quantum    visit    metallic    electronic    personal    requiring    dimensional   

Project "STEPDYN" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITEIT LEIDEN 

Organization address
address: RAPENBURG 70
city: LEIDEN
postcode: 2311 EZ
website: www.universiteitleiden.nl

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Netherlands [NL]
 Total cost 177˙598 €
 EC max contribution 177˙598 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2014
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2016
 Duration (year-month-day) from 2016-09-01   to  2018-08-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITEIT LEIDEN NL (LEIDEN) coordinator 177˙598.00

Map

 Project objective

With STEPDYN I propose to achieve for the first time an accurate theoretical and computational modelling of the reactive scattering of small molecules on stepped metal surfaces. The aim is to close the ‘material gap’ in our fundamental understanding of heterogeneous catalytic processes at the gas/solid interface, since stepped surfaces are close models of the active sites of catalyst particles. Specifically, I will focus on two processes: (i) dissociation of H2 on the stepped surface (211) of copper: H2/Cu(211) (ii) dissociation of CH4 on the stepped surface (211) of nickel: CH4/Ni(211) Both are activated dissociation processes of great importance for heterogeneous catalysis in the energy field (they are linked to methanol, methane and H2 processing). Using appropriate specific-reaction-parameter (SRP) density-functional theory for the systems of interest I will: (i) construct 6-dimensional potential energy surfaces and use them in quantum dynamics of H2/Cu(211), (ii) employ ab-initio Molecular Dynamics with a semi-classical description of nuclear motion for CH4/Ni(211). Possible methodological issues associated with structural degrees of freedom and anisotropy, localized electronic states, etc. will be systematically explored. This will be achieved in a MC fellowship during which I will: (i) work in an internationally recognized and scientifically stimulating group, leader in modeling molecular reactive scattering on metallic surfaces (ii) further and deepen my knowledge in scattering approaches to heterogeneous catalysis, grounding on what I matured in a 9-months visit during my PhD. (iii) combine it with my post-doc expertise in theoretical catalysis , (iv) face a challenging but important project requiring new methods, thus maturing my researcher’s skills (v) advance my career and become one of the experts in this field In tune with the objectives of the MC program both scientific achievements and personal advancement are aimed at within STEP

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The information about "STEPDYN" are provided by the European Opendata Portal: CORDIS opendata.

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