H2020Индивидуална стипендия2018–2020

SPECTROCHEM · First-Principles Spectroscopies in Realistic Electrochemical Environments

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2018-07-01 → 2020-06-30
Финансиране от ЕС: 175 420 €
Участници: 1
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Компютърни модели симулират спектроскопични измервания на катализатори в течна среда, за да се разбере как работят те при прилагане на електрическо напрежение. Това помага за разработването на нови материали, които да превръщат енергията от възобновяеми източници в химически горива.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

First-Principles Spectroscopies in Realistic Electrochemical Environments

The SPECTROCHEM project focused on the development and the application of computational tools to simulate spectroscopies in the presence of a realistic electrochemical environment. The interest in electrochemistry is motivated by the role that this discipline is expected to play in converting energy from renewable source into easily-storable chemical fuels. Understanding the microscopic details of working catalysts is crucial since this knowledge can boost the development of novel catalyst materials. Recent advances in various spectroscopic techniques have enabled the characterization of electrocatalysts in working electrochemical cells. Thus, operando surface-enhanced infrared and Raman spectroscopies and X-ray absorption spectroscopy are nowadays employed to investigate the catalysts’ evolution under realistic conditions of applied potential. On the theory side, first-principles methods have the potential to significantly contribute to the interpretation of the measured spectra. However, technical limitations hamper the use of fully-atomistic simulations in the presence of wet environments. The goal of this project has been two-fold. First, I have worked on the development and the implementation of continuum models to account for the presence of the solvent and the ions at electrochemical interfaces. This class of models enables an accurate description of electrolyte solutions without sacrificing the accuracy of first-principles methods for the electrode surface and its adsorbates. Second, we have combined these continuum models with computational spectroscopic tools to study relevant electrocatalytic processes. By comparing the results of our simulations to experimental data we have validated the accuracy of the proposed methodology and assessed the sensitivity of the results on the parameters of the model. Results of the calculations have proved useful to interpret measurements performed under operando conditions, enabling the identification of reaction intermediates in the reactions considered.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

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.

Оригинален текст от CORDIS (на английски).

Участници

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE · LausanneКоординаторШвейцария