23.04.2021, Wissenschaftliches Personal
Breaking the scaling relations in electrocatalysis by creating controlled, dynamic artificial strain Prof. Alessio Gagliardi Electrical and Computer Engineering, Simulation of Nanosystems for Energy Conversion, Technische Universität München
Catalysis is one of the pillars of industry especially heterogeneous catalysis plays a prominent role in synthesis of various commodity chemicals. A main parameter, which is important in controlling the catalytic activity of the material is the binding energy of the reaction intermediates on its surface. In brief, for an efficient catalysis the catalyst surface should have an optimal binding energy, neither too strong nor too weak.
Current strategies for optimizing the catalytic activity involve static effects introduced by alloying or by changing the catalyst surface structure. The main idea of those traditional approaches lies on generation of a “static” strained catalyst surface.
Moreover, a strain is used to govern the catalytic activity through the binding energy of the reaction intermediates. However, Nature does the catalysis with nearly 100% efficiency by continuously changing and adapting the geometry of the catalyst centers, so that the catalyst and the reactants have an optimal interaction during the process.
By mimicking the nature, we aim to design a system where the catalyst surface can be tuned and altered during the reaction to increase the catalytic activity of various electrocatalysts. The current project is a collaboration within theoreticians and experimentalists. Within the current proposal the theoretical work is twofold:
Target 1: To individuate the most promising catalysts we will extend the work on paper
 to go beyond simple metallic systems. To do so, we plan to implement a new Deep Neural Network. The success of a supervised ML method is strongly related to three points:(i) the size and quality of the training dataset, (ii) the correct choice of the data representation for the machine and (iii) the most effective network architecture.
(i) We plan to collect dataset from direct measurements (by experimentalist partners) as well as from in house atomistic calculations using Quantum Espresso.
(ii) To implement efficient ML architectures based on Graph Neural Networks (GNN). The trained ML model will help to predict, starting from unrelaxed structures, the binding energies for O, OH and *OOH that will be used, applying the scaling theory, to predict the electrochemical activity for OER/ORR.
Target 2: Once the most active catalysts are found a second target will be to help to identify the best MOF to synthesize them. The problem of finding the correct MOFs relies on selecting the right metallic nodes, linkers and topology in order to generate the correct cage for synthesis of the nanostructured catalyst.
TUM strives to raise the proportion of women in its workforce and explicitly encourages applications from qualified women. Applications from disabled persons with essentially the same qualifications will be given preference.
Required skills: programming, machine learning, material science.
Contract Type/Length: 75% E13 position (3 years).
Data Protection Information:
When you apply for a position with the Technical University of Munich (TUM), you are submitting personal information. With regard to personal information, please take note of the Datenschutzhinweise gemäß Art. 13 Datenschutz-Grundverordnung (DSGVO) zur Erhebung und Verarbeitung von personenbezogenen Daten im Rahmen Ihrer Bewerbung. (data protection information on collecting and processing personal data contained in your application in accordance with Art. 13 of the General Data Protection Regulation (GDPR)). By submitting your application, you confirm that you have acknowledged the above data protection information of TUM.
Kontakt: alessio.gagliardi@tum .de
10 Ph D Positions At The Institute Of Chemical Research Of Catalonia (Iciq) 2nd Call 2021 (# Of Pos: 10), Institute of Chemical Research of Catalonia ICIQ, Spain, 12 days ago
The projects offered by the supervisors are the following: Supervisor: Prof. Marcos G. Suero https://www.iciq.org/research/research_group/dr-marcos-g-suero/ Project: Carbyne Transfer Catalysis in ...
Postdoctoral Position In Nanoscience, J. Heyrovský Institute of Physical Chemistry of the CAS, v. v. i., Czech, 20 days ago
Job description: A one-year postdoctoral position is available at the J. Heyrovsky Institute of Physical Chemistry, one of the leading research institutes in the field of physical chemistry, locat...
Ph D Position, TUM, Germany, 11 days ago
An official website of the European UnionAn official EU websiteHow do you know? All official European Union website addresses are in the europa.eu domain. See all EU institutions and bodies Cookie...
Ph D Opportunity: Efficient And Sustainable Synthesis Of New Chiral Ligands For Homogeneous Catalysis, Thales Nano Inc, Hungary, about 17 hours ago
PhD Project Title: Efficient and sustainable synthesis of new chiral ligands for homogeneous catalysis Principal Investigator: Dr. Gellert Sipos, ThalesNano Inc. PhD Project description: Develop...
Ph D In Structural Biology, University of Campania Luigi Vanvitelli, Italy, 11 days ago
The PhD program in Biomolecular Sciences is a research doctorate of the University of Campania Luigi Vanvitelli in Caserta-Naples, Italy. The program is multidisciplinary and based on a well-balan...
Postdoc Position In X Ray Absorption Spectroscopy (1.0 Fte), Utrecht University, Netherlands, about 8 hours ago
Postdoc position in X-ray Absorption Spectroscopy (1.0 FTE) Functie Bifunctional metal-zeolite catalysts are studied using X-ray Absorption Spectroscopy (XAS). This research is important for more ...