INPhINIT Incoming Fellowship – Better Catalysts for a Better World
gamallo@ub.edu
RESEARCH PRODUCT / RESEARCH GROUP
In today’s world, innovation in zero-emission, renewable energies, along with their role in the circular economy, appears critical for catalyst effectiveness assessment, as many catalytical processes rely upon their core on chemical reactions whose energy transfer needs to be optimized. Our research group focuses on related, applied open questions, ranging from CO2 capture and transformation, oil recovery in ternary stages, nanofluid energy storage and new materials characterization.
CO2 reduction, prior to their expulsion to the atmosphere, is a fundamental requirement, its transformation into light fuels being a promising option. However, both by-products and energy reaction yields need major improvements. For instance, a first step is to understand at the molecular level the chemistry behind Sabatier’s reaction, on several catalytic arrangements. In our group of research, we have already performed the study on different materials (e.g., Ni, Ni-TiC and single-atom catalysts). The overall reaction comprises more than 50 elementary reactions, including diffusion of adsorbed species and different competitive mechanisms, e.g., redox, associative via formate or via carboxyl intermediate.
The research plan encompasses a computational study of each reaction but over new promising materials. Those calculations will be based on Density Functional Theory (DFT) calculations, including characterization of reactants, products and transition state, so as to evaluate rate constants for each process. Such data will be used to characterize catalyst behaviour at specific operation conditions (i.e., temperature, pressure, the concentration of species), by means of kinetic Monte Carlo or microkinetic modelling. A fundamental aspect of this project is that it involves close collaboration with private companies, In both, the main purpose focuses on prototype development for capture and transformation of CO2 in combustion engines.
We seek an enthusiastic and highly talented computational chemist or physicist willing to work in an international and interdisciplinary team of computational and theoretical chemists. The applicant should hold, or be close to completing, a degree or master’s degree in fields related to physics, chemistry or material sciences. Good verbal and written communication skills in English, and the ability to work well, both individually and as a member of a team, are required. Practical experience in the use of High-performance computers, Linux environments, coding as well as scripting will be positively valued. The Applied Computational and Molecular Modelling group is part of the Institut de Química Teòrica I Computacional (IQTC), a top-level research institute conducting interdisciplinary research on theoretical and computational chemistry that has been awarded the “Maria de Maeztu” excellence distinction (MDM-2017-0767).