Unlocking the surface chemistry of ionic minerals : a high-throughput pipeline for modeling realistic interfaces
Mates-Torres, Eric (Universitat Autònoma de Barcelona. Departament de Química)
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Date: |
2024 |
Abstract: |
A systematic procedure is introduced for modeling charge-neutral non-polar surfaces of ionic minerals containing polyatomic anions. By integrating distance- and charge-based clustering to identify chemical species within the mineral bulk, our pipeline, PolyCleaver, renders a variety of theoretically viable surface terminations. As a demonstrative example, this approach was applied to forsterite (Mg2SiO4), unveiling a rich interface landscape based on interactions with formaldehyde, a relevant multifaceted molecule, and more particularly in prebiotic chemistry. This high-throughput method, going beyond techniques traditionally applied in the modeling of minerals, offers new insights into the potential catalytic properties of diverse surfaces, enabling a broader exploration of synthetic pathways in complex mineral systems. |
Grants: |
European Commission 865657 Agencia Estatal de Investigación PID2021-126427NB-I00
|
Note: |
Altres ajuts: acords transformatius de la UAB |
Rights: |
Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original. |
Language: |
Anglès |
Document: |
Article ; recerca ; Versió publicada |
Subject: |
PolyCleaver ;
Python ;
Mineral surfaces ;
Interfaces |
Published in: |
Journal of applied crystallography, Vol. 57 (April 2024) , p. 503-508, ISSN 1600-5767 |
DOI: 10.1107/S1600576724001286
PMID: 38596731
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Record created 2024-04-19, last modified 2024-05-16