Publication date: 21st July 2025
The transition to sustainable energy systems requires the development of efficient and robust catalysts capable of converting renewable electricity into chemical energy. Among these, bimetallic catalysts have garnered significant attention for their ability to enhance catalytic performance through synergies between metal constituents.1,2 However, the complex nature of these catalysts—characterized by site-occupancy disorder—poses challenges for accurately modeling adsorption behaviors and identifying active sites. Traditional computational approaches, which typically rely on a single configuration per alloy composition, overlook the inherent structural diversity of real bimetallic catalysts under reaction conditions.
In this communication, we present a framework for addressing the statistical nature of adsorption on binary alloy surfaces, with a focus on Cu-based bimetallic alloys for C2+ product formation from CO2 electrolysis. By introducing the concept of the "effective cutoff radius", we establish a method to efficiently sample the configurational ensemble that accurately captures the diversity of binding energies present in a Cu-based bimetallic system. This approach overcomes the limitations of traditional models that assume a uniform surface and provides a more accurate and cost-effective means of mapping adsorption chemical space on alloys. Our findings not only allow the rationalization of chemical trends in the field of CO2 electroreduction but are envisioned to accelerate the rational design of bimetallic catalysts, offering a robust foundation for efficient computational screenings of complex materials in the future and their optimization in CO2 electrolysis and related energy conversion applications.
We acknowledge the support from the European Union's Horizon 2021 programme under the Marie Skłodowska-Curie Doctoral Networks (MSCA-DN) grant agreement No 101072830 (ECOMATES). The Research IT Unit of Trinity College Dublin is also acknowledged for the generous provision of computational facilities and support.
nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.
Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.
International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.