Project description
A universal simulation platform will support design of metal oxide catalysts
Metal oxide (MOx) catalysts are among the most widely researched materials for sustainable energy applications, used in photocatalysts, electrocatalysts and photo-electrocatalysts. Their tremendous potential has been difficult to exploit because their design is complicated by their structural complexity. With the support of the Marie Skłodowska-Curie Actions programme, the ADAMox project aims to use advanced computational methods to reveal the dynamic structure-activity relationships of MOx catalysts under operating conditions. The integration of computational chemistry, machine learning and experimental techniques will enhance the fundamental understanding of heterogenous catalysis. Development of a universal operando simulation workflow for thermos-electro-chemical catalytic systems will support efficient and effective design of MOx catalysts.
Objective
The ADAMox project, “Analysis of Dynamics and Amorphization of Metal Oxides (MOx),” addresses a critical need in catalysis, particularly for the shift from traditional fossil fuels to clean and renewable energy sources, aligning with the European Green Deal’s sustainability goals.
MOx catalysts play a central role in these chemical transformations, but their structural complexity poses challenges in designing efficient catalysts. Therefore, ADAMox leverages advanced computational methods to explore the structural dynamics of MOx catalysts during operando conditions. This project aims to uncover vital structure-activity relationships, offering theoretical guidance to advance high-performance catalysts. Key objectives include understanding the formation of disordered/amorphous ensembles on MOx surfaces, exploring structure-activity relationships in catalytic reactions, and developing a universal operando simulation workflow for thermos/electro-chemical catalytic systems.
The interdisciplinary approach integrates computational chemistry, machine learning, and experimental techniques, enhancing the fundamental understanding of heterogenous catalysis. Furthermore, this project adheres to open science practices, ensuring transparency and collaboration within the scientific community. For the researcher, Dr. Li, under the guidance of Prof. Núria López at ICIQ, this project offers her a unique scientific career development opportunity to excel in a traditionally male-dominated area. It provides a platform to contribute to groundbreaking research while championing openness and diversity in science.
In summary, ADAMox advances catalysis for clean energy and sustainable processes, offering exciting career prospects for the researcher while promoting open science and gender diversity in research.
Fields of science
- engineering and technologyenvironmental engineeringenergy and fuelsrenewable energy
- natural scienceschemical sciencesinorganic chemistryinorganic compounds
- natural sciencescomputer and information sciencescomputational science
- natural scienceschemical sciencescatalysis
- natural sciencescomputer and information sciencesartificial intelligencemachine learning
Keywords
Programme(s)
- HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme
Funding Scheme
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European FellowshipsCoordinator
43007 Tarragona
Spain