Interpretable, physics-informed learning reveals sulfur adsorption and poisoning mechanisms in 13-atom icosahedra nanoclusters
Raiane Ferreira Monteiro, João Marcos T Palheta, Tulio Gnoatto Grison, Octávio Rodrigues Filho, Renato Luis Tame Parreira, Diego Guedes-Sobrinho, Celso R C Rêgo, Alexandre C Dias, Krys Elly de Araújo Batista, Maurício J Piotrowski · 2026
Read Interpretable, physics-informed learning reveals sulfur adsorption and poisoning mechanisms in 13-atom icosahedra nanoclusters by Raiane Ferreira Monteiro, João Marcos T Palheta, Tulio Gnoatto Grison, Octávio Rodrigues Filho, Renato Luis Tame Parreira, Diego Guedes-Sobrinho, Celso R C Rêgo, Alexandre C Dias, Krys Elly de Araújo Batista, Maurício J Piotrowski (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13139602.txt.
Description
Raiane Ferreira Monteiro and colleagues combined quantum calculations with machine learning in 2026 to explain how sulfur poisons tiny metal catalysts. Clusters of just thirteen atoms, arranged as icosahedra, can outperform bulk metals in catalysis, but sulfur contamination shuts them down. The team studied clusters from thirty different transition metals. They measured where sulfur prefers to bind, the energy involved, and how bonding distorts the cluster's structure and electronics.
Vibrational checks confirmed true energy minima, and the physics-informed learning model drew on those descriptors. For most metals, the metal-sulfur bond itself mainly set the adsorption energy. Knowing which clusters resist poisoning, and why, guides catalyst design for processes where sulfur is unavoidable, such as fuel processing. Interpretable models matter here because a black box cannot teach chemists the underlying rule.
Catalog record
| CREATOR | Raiane Ferreira Monteiro, João Marcos T Palheta, Tulio Gnoatto Grison, Octávio Rodrigues Filho, Renato Luis Tame Parreira, Diego Guedes-Sobrinho, Celso R C Rêgo, Alexandre C Dias, Krys Elly de Araújo Batista, Maurício J Piotrowski |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 66 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |