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SPECTROCHEM TERMINATED

First-Principles Spectroscopies in Realistic Electrochemical Environments

Total Cost €

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EC-Contrib. €

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Partnership

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Project "SPECTROCHEM" data sheet

The following table provides information about the project.

Coordinator
ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE 

Organization address
address: BATIMENT CE 3316 STATION 1
city: LAUSANNE
postcode: 1015
website: www.epfl.ch

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 Switzerland [CH]
 Project website http://theossrv1.epfl.ch
 Total cost 175˙419 €
 EC max contribution 175˙419 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2017
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2018
 Duration (year-month-day) from 2018-07-01   to  2020-06-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE CH (LAUSANNE) coordinator 175˙419.00

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 Project objective

Electrocatalysis will play a central role in achieving the goal of a clean-energy cycle that goes from energy harvesting to storage and delivery. Challenges abound, but many efforts are taking place in the experimental and computational communities. We believe that in order to unravel the elementary steps of electrocatalytic reactions a unique and powerful drive will come from the development of computational techniques able to predict in-operando spectroscopic data. In fact, experimental spectroscopic techniques can offer exquisitely precise data, that nevertheless requires accurate, predictive computational models to be interpreted and translated into an atomistic mechanism. This proposal will be dedicated to the development of first-principles modelling of realistic electrochemical environments, and to the calculation of in-operando computational spectra. In particular, during this fellowship I will: (i) apply novel strategies to account for the presence of the solvent, the electrolyte and the electrode potential in quantum mechanical simulations; (ii) implement computational approaches that will enable the accurate prediction and interpretation of infrared- and X-ray-based spectroscopies; (iii) investigate the carbon dioxide reduction on model copper catalysts, advancing the current understanding of this relevant electrochemical process. This Marie Skłodowska-Curie fellowship will allow me to work in a group that is at the forefront of computational materials science and materials design, and in tight partnership with world class experimental efforts. This proposal entails numerous measures that will allow me to enlarge my collaboration network and develop new interdisciplinary skills, boosting in the process my career as independent researcher.

 Publications

year authors and title journal last update
List of publications.
2019 Nattino, Francesco; Truscott, Matthew; Marzari, Nicola; Andreussi, Oliviero
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
published pages: , ISSN: 0021-9606, DOI: 10.1063/1.5054588
The Journal of Chemical Physics 2020-04-16
2019 Nattino, Francesco; Dupont, Céline; Marzari, Nicola; Andreussi, Oliviero
Functional extrapolations to tame unbound anions in density-functional theory calculations
published pages: , ISSN: 1549-9618, DOI: 10.1021/acs.jctc.9b00552
Journal of Chemical Theory and Computation 2020-04-16
2018 Katayama, Yu; Nattino, Francesco; Giordano, Livia; Hwang, Jonathan; Rao, Reshma R.; Andreussi, Oliviero; Marzari, Nicola; Shao-Horn, Yang
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
published pages: , ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b09598
The Journal of Physical Chemistry C 2020-04-16
2019 Andreussi, Oliviero; Hörmann, Nicolas Georg; Nattino, Francesco; Fisicaro, Giuseppe; Goedecker, Stefan; Marzari, Nicola
Solvent-aware Interfaces in Continuum Solvation
published pages: , ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b01174
Journal of Chemical Theory and Computation 2020-04-16

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