Work

Fate of hydrogen sulphide on refractory oxide nanoparticles via foundation model-accelerated atomistic modelling and in situ spectroscopy

Year: 2026

Type: article

Abstract: A foundation machine-learned potential screens the adsorption of hydrogen sulphide on silica, forsterite and MgO, and DFT refines every candidate. The DFT-simulated IR spectra reproduce the order of the H–S stretching bands measured in situ .

Source: Nanoscale

DOI: 10.1039/d6nr02993k

Authors: Eric Mates-Torres, Lorenzo Mino, Guillermo Escolano-Casado, Nadia Balucani, Piero Ugliengo, Albert Rimola

Institutions: Universitat Autònoma de Barcelona, University of Turin, University of Perugia

Language: English

Topic: Industrial Gas Emission Control

Subfield: Environmental Engineering

Field: Environmental Science

Domain: Physical Sciences

Open Access status: hybrid