135310 20241125101153.0 doi 10.1021/acs.jpcc.3c04308 sideral 136445 ART-2023-136445 eng Urbiztondo Castro, Miguel A. (orcid)0000-0002-4931-1358 Deep Learning-Based Energy Mapping of Chlorine Effects in an Epoxidation Reaction Catalyzed by a Silver–Copper Oxide Nanocatalyst 2023 Deep learning is poised to revolutionize the field of heterogeneous catalysis. In this study, we harness its potential to predict energy values across a catalyst surface, a task traditionally relegated to computationally intensive density functional theory (DFT). We propose a novel deep learning approach to construct an exhaustive energy map, pinpointing the optimal locations for adsorbed chlorine in the ethylene epoxidation reaction. Leveraging the power of trained neural networks, we achieved a staggering reduction in computational time, cutting down the duration of energy calculations by over 50 million times compared with traditional methods. This groundbreaking integration of artificial intelligence not only accelerates this process but also effectively surpasses the limitations of conventional methods. By highlighting the transformative potential of deep learning in catalysis, this research paves the way for future studies and stands to revolutionize efficiency in the chemical industry, fostering an urgent need to delve deeper into the implications and applications of this technology. info:eu-repo/grantAgreement/ES/DGA-FEDER/T57-17R info:eu-repo/grantAgreement/ES/DGA/Q-MAD info:eu-repo/grantAgreement/ES/MICINN-AEI/PID2020-115221GB-C41 info:eu-repo/grantAgreement/ES/MICINN/PID2019-110430GB-C22 info:eu-repo/semantics/closedAccess All rights reserved http://www.europeana.eu/rights/rr-f/ 3.3 2023 CHEMISTRY, PHYSICAL 82 / 178 = 0.461 2023 Q2 T2 MATERIALS SCIENCE, MULTIDISCIPLINARY 196 / 439 = 0.446 2023 Q2 T2 NANOSCIENCE & NANOTECHNOLOGY 79 / 141 = 0.56 2023 Q3 T2 0.957 2023 Physical and Theoretical Chemistry 2023 Q1 Electronic, Optical and Magnetic Materials 2023 Q1 Surfaces, Coatings and Films 2023 Q1 Energy (miscellaneous) 2023 Q2 Nanoscience and Nanotechnology 2023 Q2 6.5 2023 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Gutíerrez Rodrigo, Sergio Universidad de Zaragoza (orcid)0000-0001-6575-168X Hamad, Said 2002 647 Universidad de Zaragoza Dpto. Física Aplicada Área Óptica 127, 44 (2023), 21534-21543 J. phys. chem., C Journal of physical chemistry. C. 1932-7447 6477472 http://zaguan.unizar.es/record/135310/files/texto_completo.pdf Versión publicada 2960844 http://zaguan.unizar.es/record/135310/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:135310 articulos driver 2024-11-22-12:08:03 ARTICLE