From poison to promotor –unique Rh4 structural motifs in supported rhodium sulphides as hydroformylation catalysts DOI Creative Commons
Arjun Neyyathala, Edvin Fako, Sandip De

et al.

Published: May 3, 2024

The hydroformylation of alkenes is a cornerstone transformation for the chemical industry, central both functionalizing and extending carbon backbone an alkene. In our study, we explored silica-supported crystalline rhodium sulfide nanoparticles as heterogeneous catalysts in reactions, found that RhxSy systems (x=17, y=15 or x=2, y=3 with 1 wt.% Rh on SiO2) greatly outperform metallic nanoparticles. These proved to be exceptionally competitive when benchmarked against other cutting-edge terms activity, Rh17S15/SiO2 being superior catalyst candidate. By employing local environment descriptors, unsupervised machine learning density functional theory, have examined structure-performance relationships. Our results highlight presence S close proximity catalytic site unlocks tunability surface properties. This allows substrate affinity modulated, particular Rh17S15, adsorption energies rivaling those pristine improved spatial resolution.

Language: Английский

From poison to promotor –unique Rh4 structural motifs in supported rhodium sulphides as hydroformylation catalysts DOI Creative Commons
Arjun Neyyathala, Edvin Fako, Sandip De

et al.

Published: May 3, 2024

The hydroformylation of alkenes is a cornerstone transformation for the chemical industry, central both functionalizing and extending carbon backbone an alkene. In our study, we explored silica-supported crystalline rhodium sulfide nanoparticles as heterogeneous catalysts in reactions, found that RhxSy systems (x=17, y=15 or x=2, y=3 with 1 wt.% Rh on SiO2) greatly outperform metallic nanoparticles. These proved to be exceptionally competitive when benchmarked against other cutting-edge terms activity, Rh17S15/SiO2 being superior catalyst candidate. By employing local environment descriptors, unsupervised machine learning density functional theory, have examined structure-performance relationships. Our results highlight presence S close proximity catalytic site unlocks tunability surface properties. This allows substrate affinity modulated, particular Rh17S15, adsorption energies rivaling those pristine improved spatial resolution.

Language: Английский

Citations

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