DOI: https://doi.org/10.29363/nanoge.interect.2022.012
Publication date: 11th October 2022
Multi-Scale modeling has been the standard to explain and predict activity and selectivity of chemical reactions during the last 20 years[1,2]. This procedure allowed us to predict semiquantitatively the activity trends, recovering the classical volcano plots. The later models lead to successful catalyst optimization using a reduced set of energy descriptors. However, the accuracy of Multi-Scale modeling confronts several limitations with complexity, mainly caused by the coverage effects, the catalyst phase or surface reconstructions, large reaction networks, and highly dynamic materials[1-3]. Statistical Learning (SL) techniques can overcome such limitations. Nevertheless, the black-box nature of most of the SL techniques hinders the physical interpretation of the results. In this work, we present a procedure to generate physical interpretable models able to correlate experimental activity and selectivity with ab-initio Density Functional Theory (DFT)-based descriptors. Here, we applied our methodology on the CH2X2 (X=Cl, Br) hydrodehalogenation reaction family catalyzed by transition metals[3]. Even if this study is based on thermochemical systems, it provides a starting point to solve more complex chemical problems, such as explaining the dynamic charge exchange of single metal atoms on Ceria[4] or electrochemistry.
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.