Modelling of Heterogeneous Catalysts

Dr. A. Comas-Vives did his Ph.D. in Theoretical and Computational Chemistry at the Autonomous University of Barcelona under the supervision of Profs. A. Lledós and Gregori Ujaque (2004-2009). He did a postdoctoral stay in the field of theoretical electrochemistry under the supervision of Prof. T. Jacob. In 2012, he moved to Switzerland (ETH Zürich) and started working in surface chemistry and heterogeneous catalysis under the supervision of Prof. C. Copéret. In 2014, he started his independent carrier via an SNF Ambizione fellowship and started developing his own research lines at ETH Zürich. From 2018 to early 2022 was a Ramon y Cajal Researcher at the UAB. He incorporated as a tenure-track Assistant Professor at TU Wien in January 2022.

Our Research

Our primary research interests focus on using and developing theoretical approaches to understand heterogeneous catalysts. In particular, we use DFT calculations, ab initio molecular dynamics, microkinetic modeling, and machine learning approaches to simulate CO2/CO conversion processes to fuels catalyzed by oxide-supported metal nanoparticles. He is also interested in upgrading hydrocarbons catalyzed by single-site catalysts supported on oxides.

Our Goal

Theory to Comprehend how Heterogeneous Catalysts Work for Energy Related Applications

Systems and Methods

Catalysts: Metal Nanoparticles and Oxides, 2D Materials (MXenes), Single Site Catalysts on Supports, Models for Amorphous Supports Single Atom Catalysis, Homogeneous Catalysis, Organometallic Chemistry and Electrocatalysis           

Reactions: CO2/CO Conversion, Propane Dehydrogenation Reaction, Oxygen Evolution Reaction

Methods: QM calculations, AIMD, Microkinetic Modelling: mean-field and Kinetic Montecarlo Simulations, Machine Learning

[Translate to English:] Multiscale modelling techniques as a function of the time- and length-scale arrow. Left: model complexity at the atomic level from ideal surfaces to nanoparticles on oxides. Right: from top to bottom; mechanisms and energy at the atomic level using static DFT calculations; ab Initio molecular dynamics to include temperature and dynamic effects; microkinetic modelling to obtain coverage and reaction rates; and continuum models to consider heat and mass transfer at the reactor scale

© Aleix Comas Vives

Present Group Members

PhD Students

Andreas Müller (ETH Zürich)

Estefanía Díaz López (UAB)

Anna Vidal López (UAB)

Andrés Úsuga (UAB)

Wenjuan Zhang (UAB)

Former members

Post-doctoral Fellows

Dr. Pierre-Adrien Payard (ETH Zürich)

Dr. Praveen Chandramathy (ETH Zürich)

Dr. Andras P. Borosy (ETH Zürich)

Dr. Francisco Nuñez-Zarur (ETH Zürich)

Dr. Marius-Christian Silaghi (ETH Zürich)

PhD students

Lucas Foppa, now post-doctoral fellow at the Fritz-Haber Institute

PhD title: Small Molecule Activations on metal nanoparticle catalysts: Mechanisms and Active sites from First principles (November 2018)

Master Students

Benjamin Leuthold (ETH Zürich)

Leonard Floryan (ETH Zürich)

Semester Students

Trinité Perant (UAB)

Mariona Pozo (UAB)

Agnès Montalvo (UAB)

Laura Fernández (UAB)

Vera Von Burg (ETH Zürich)

Patrick Willi (ETH Zürich)

Vera von Burg (ETH Zürich)

Lukas Grenacher (ETH Zürich)

Raphael Bissig (ETH Zürich)

Eno Paenurk (ETH Zürich)

Jan Tschopp (ETH Zürich)

Visiting PhD students

Javier Heras (UAB)

Training of Experimentalists in the field of Computational Catalysis

Viktoria Morad (ETH Zürich)

Bruno Pribanic (ETH Zürich)

Wei-Chih Liao (ETH Zürich)

Ta-Chung Ong (ETH Zürich)

Erwin Lam (ETH Zürich)

Area Leader

Photo of Aleix Comas Vives