Project title: Discovery of bimetallic catalysts via machine learning algorithms.
Project objectives: This PhD project will involve the development, optimisation, and benchmarking of machine learning models to predict the binding energies of key CO2RR intermediates using the thermodynamic data calculated by other partners or taken from the literature.
Expected outcome: The main outcome of this PhD project would be a machine learning model able to predict binding energies of key CO2RR intermediates while exhibiting a comparable accuracy to state-of-the-art density functional theory methods. The developed machine learning model will be used to screen for novel Cu-based materials (and possibly other bimetallic alloys) for the CO2RR.
Working context: DC#6 will be hosted and supervised by Prof. M. García-Melchor in Trinity College Dublin (Ireland). DC#6 will enrol in the PhD programme (DubChem) of the same institution and receive the necessary training via the courses offered therein and the TCD team. Complementary training in the modelling of the reaction thermodynamics and kinetics of the CO2RR on metallic surfaces will also be provided via secondments at POLITO and UI, respectively. In addition, part of the proposed activities will be carried out via secondment periods at TME to expand DC#6’s knowledge of machine learning.
Starting date and contract duration: The contract will start no later than the 1st of November 2023 and will last 36 months.
More Info: https://www.msca-dn-ecomates.eu/dc-6/
About ECOMATES PhD:
The main aim of this Marie-Curie ETN is to instruct a new generation of scientists who will bring innovation in the field of electrocatalysis with particular emphasis on the design of new nanomaterials and processes based on Cu/M bimetallic compounds with improved selectivity and efficiency towards CO2 reduction to value-added products (CO, HCOOH and C2H4). The ECOMATES network gathers large European universities, international research laboratories (VITO, and IIT in the area of sustainable development), the ESRF (an international European facility), and two SMEs (ADVENT, for innovation in MEA preparation, and APRIA, for the design of testing of a CO2 electrolyzer). The diverse know-how of the involved teams guarantees that the ten involved DCs will be trained in an interdisciplinary, intersectoral and international environment
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