Job position description

We are seeking a highly motivated candidate to work as a PhD student at the Institute of Theoretical and Computational Chemistry of the University of Barcelona, IQTCUB, under the supervision of ICREA Professor Konstantin Neyman and Dr. Albert Bruix . The PhD project is devoted to computational investigation of complex nanostructured inorganic materials using a combination of methods based on quantum mechanics, global optimization algorithms, and multiscale modelling, building on recent advances of the group. The successful candidate will join an international team of researchers and be trained in both technical and soft (e.g. project management and communication) skills though regular supervisions and via group-funded participation in courses and summer-schools. Participation in at least one national and one international conference is highly encouraged, as well as carrying out research stays abroad to strengthen knowledge exchange and ties to collaborators. The PhD will generally involve three types of projects: applied theory, method development, and collaborations with experimentalists. The time dedicated to each type will depend on the candidate´s skill set and preference.

Requirements:

• A strong background in theoretical chemistry and/or physics, physical chemistry, or related fields.
• Experience or training in quantum mechanical methods.
• Programming skills is an important advantage.
• High motivation, curiosity and ability to work collaboratively as part of an international research team.
• Good oral and written communication skills in English.

Research project/ Research Group description

Transition to a sustainable society requires designing new and improved catalysts able to more efficiently mediate the synthesis and consumption of fuels and pollution abatement. Modeling, simulation, and data analytics provide unprecedented mechanistic insight and allow screening vast materials spaces for new catalysts. However, one of the great challenges in theoretical catalysis and catalysis research in general remains unsolved – to characterize the complexity of catalytic materials under operating conditions.

One of the goals of this project is thus to tackle the characterization of operating catalysts by developing microkinetic models of catalysis on nanostructured catalysts. In order to account for the effect of finite temperature, pressure and the ongoing chemical reactions, quantum mechanical calculations will be combined with concepts from thermodynamics and statistical mechanics. In particular, we will evaluate the energy landscape of reactants and intermediates on nanostructured oxides and construct microkinetic models accounting for the spatial distribution of active sites of multifunctional catalysts. We will target different technologically and environmentally important reactions, among them, the oxidation of CO and CH₄, and the abatement of NO_x.

Workplan:

• Obtain thermochemical parameters of several targeted reactions on different nanostructured oxide substrates by performing a large number of quantum mechanical calculations.
• Construct and evaluate microkinetic models using both mean field and kinetic Monte Carlo approaches, assessing their efficiency and reliability by starting with the simplest mechanisms and substrates and subsequently increasing their complexity.
• Perform computational experiments to determine how the overall catalytic activity for the different reactions is affected by the substrate structure, concentration of undercoordinated sites and steps or defects, and how the presence of dopants affects catalytic performance for surfaces and particles of varying shape and size.

Research project/ Research Group website (Url): icrea.cat/Web/ScientificStaff/Konstantin-M-Neyman-292