The PREDICT consortium brings together a unique combination of complementary expertise, focused on advancing computational methods and multiscale modeling for photoelectrochemical (PEC) systems. No single partner holds all the necessary knowledge; however, the combined capabilities of the consortium create a strong foundation for achieving the ambitious objectives of the project, centered on PEC CO2 reduction and solar-to-X technologies. Thus, the partners have been selected based on their strengths in theoretical and computational research, spanning quantum mechanical methods, kinetic modeling, and multiscale simulations. This collaboration allows the consortium to develop novel methods to simulate PEC systems while focusing on efficiency improvements and practical design considerations. Further, close collaborations through portfolio activities with experimental partners will ensure that theoretical findings are translated into practical advances.
The Oxford group is a leader in the development and application of multiscale kinetic modeling approaches in catalysis and materials science, and contributes expertise mainly to WP5 (Multiscale Modelling Framework), in addition to coordinating the project. The development of the Graph-Theoretical KMC framework represents a flagship project for Prof. Stamatakis’s group that has spanned more than 12 years and has delivered “know-how” but also a widely adopted software implementation, Zacros, licensed to more than 1,000 research groups worldwide, including industry. Prof. Stamatakis has previously collaborated with Profs Jónsson and Maestri in the ReaxPro EU project, and with Prof. Mpourmpakis in independent projects.
The Crespo-Otero group at UCL focuses on developing and applying methods to understand excited-state processes in the condensed phase. Dr Crespo-Otero leads the development of the fromage code, designed to investigate excited-state processes in crystalline materials. She is also a core developer of Newton-X, a widely used platform for performing nonadiabatic simulations using the surface hopping approach. Dr Crespo-Otero has contributed to algorithms for the simulation of absorption and emission spectra, as well as nonadiabatic processes, using CASSCF, CASPT2, TDDFT, ADC(2), and CC2 methods. Dr Crespo-Otero has experience in modeling water splitting and CO2 processes in organic and inorganic systems.
The PoliMi group, led by Prof. Matteo Maestri, has pioneered multiscale computational approaches for the fundamental modeling of reactive flows and contributes expertise to WP5, specifically on the multiscale integration and simulations of solar-to-X devices. Prof. Maestri’s approaches have been implemented in software, in the form of a new solver for the OpenFOAM computational package, which enables the solution of the Navier-Stokes equations for complex and general geometries for reacting flows at surfaces, based on microkinetic descriptions of the surface reactivity. CatalyticFOAM exploits state-of-the-art and new numerical techniques in order to enable the simulation of multidimensional systems with complex kinetic mechanisms, underpinning the rational understanding and development of new reaction/reactor concepts.
Prof. Jónsson’s research group at the University of Iceland is renowned for its contributions to computational chemistry method development at the electronic, atomistic and mesoscopic scale. These methods, including the dimer, the nudged elastic band (NEB) and the Adaptive KMC method, are used widely in the computational communities, and the pertinent peer-reviewed articles have been cited more than 30,000 times. His research group has also carried out various calculations related to catalysis, in particular dissociative adsorption of molecules on surfaces, reactions at surfaces, and morphology of crystal surfaces and nanoparticles. The software package EON has been developed in his group and is currently maintained by his group in Iceland and the group of his former graduate student, Prof. Graeme Henkelman, at the University of Texas at Austin. This software enables the exploration of energy surfaces to simulate the long-time scale evolution of atomistic systems. More recently, Prof. Jónsson and co-corkers have developed novel methods for calculating excited electronic states of molecules and condensed phase systems, using a time-independent density functional approach with the option of making an explicit self-interaction correction to the density functional. This methodology is implemented in the open source GPAW software, and opens the possibility of carrying out excited state calculations in larger and more complex systems than has been possible previously, with pertinent applications encompassing photo-, electro- and thermo-catalysis.
The PoliTo group, led by Prof. Giancarlo Cicero, is a central player in the theoretical exploration of materials surface and interfaces. PoliTo’s longstanding expertise in the simulation of dye-sensitized solar cells (DSSCs), a type of PEC device, positions the group to make significant contributions to WP4 (Theoretical Exploration of Novel Materials and Interfaces for PEC CO2 Reduction). Their computational work will provide critical insights into the design of photocatalysts and PEC interfaces for efficient CO2 reduction. Prof. Cicero’s ongoing leadership in CO2 reduction technologies, demonstrated through his coordination of the Marie Skłodowska-Curie Actions project “ECOMATES” and his co-PI role in the PRIN project “RECYCLE-CO2”, adds further depth to PoliTo’s contributions to PREDICT. These projects highlight PoliTo’s ability to apply theoretical insights to real-world challenges in carbon utilization, ensuring that PREDICT’s computational results will have significant downstream impact when integrated into future experimental activities through portfolio partnerships.
The NTUA group is a leader in first-principles-based multiscale modeling of catalytic materials, with a strong emphasis on understanding complex reaction mechanisms and competing catalytic events on the catalyst surface. Prof. Giannis Mpourmpakis (Ioannis Bourmpakis), who has had a very successful career in the United States (endowed Professor of Chemical Engineering at the University of Pittsburgh, recognized by several awards such as the NSF CAREER), has recently been appointed Full Professor in the School of Chemical Engineering at NTUA. Prof. Mpourmpakis has very rich experience on understanding CO2 reduction chemistries and designing catalysts with increased activity and selectivity to target chemicals. He has led and participated in several multi-institutional projects funded by the National Science Foundation (NSF), the Department of Energy (DOE) and the Office of Naval Research (ONR).
Toyota Motor Europe NV/SA (TME) oversees Toyota’s European manufacturing and engineering operations. In the context of the Toyota Environmental Challenge 2050, the company is working towards completely eliminating all CO2 emissions throughout the entire vehicle life cycle by 2040, as well as achieving carbon neutrality at all its European plants by 2030. The TME team, led by Dr Konstantinos Gkagkas (coordinator of BLESSED - multiscale modeling of fuel cells) and Dr Hannah Johnson (coordinator of Sun-To-X - photoelectrochemical H2 production, and PH2OTOGEN - photocatalytic H2 generation), is currently collaborating with Prof. Cicero within the Ecomates consortium. Within PREDICT, they will contribute to the use case studies of WP6 on PEC reduction of CO2. Additionally, the team will provide input from a commercial perspective towards steering both the fundamental method development as well as the applications-driven activities of the PREDICT project towards the needs of the target community.