Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach

Understanding molecular adsorption on ionic surfaces is crucial for a variety of chemical applications, from heterogeneous catalysis to prebiotic chemistry. Traditional approaches for identifying adsorption sites often rely on computationally expensive methods such as density functional theory (DFT)...

ver descrição completa

Detalhes bibliográficos
Autores: Mates-Torres, Eric|||0000-0001-9002-7669, Ugliengo, Piero|||0000-0001-8886-9832, Rimola, Albert|||0000-0002-9637-4554
Formato: artículo
Fecha de publicación:2025
País:España
Recursos:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:318581
Acesso em linha:https://ddd.uab.cat/record/318581
https://dx.doi.org/urn:doi:10.1107/S1600576725005230
Access Level:acceso abierto
Palavra-chave:Automation
Interactions
Potential energies
High-throughput techniques
Surfaces
id ES_db861bfa3c086dd9d03973fa985efd06
oai_identifier_str oai:ddd.uab.cat:318581
network_acronym_str ES
network_name_str España
repository_id_str
spelling Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approachMates-Torres, Eric|||0000-0001-9002-7669Ugliengo, Piero|||0000-0001-8886-9832Rimola, Albert|||0000-0002-9637-4554AutomationInteractionsPotential energiesHigh-throughput techniquesSurfacesUnderstanding molecular adsorption on ionic surfaces is crucial for a variety of chemical applications, from heterogeneous catalysis to prebiotic chemistry. Traditional approaches for identifying adsorption sites often rely on computationally expensive methods such as density functional theory (DFT), which limits their applicability to chemically complex surfaces. In this work, we propose an automated high-throughput approach to obtain a complete picture of the adsorbate-surface interaction by means of pairwise Coulomb and Lennard-Jones potentials. Using a grid-based surface scan to calculate per-site potential energies of adsorption, this method efficiently predicts global adsorption minima and all potential binding modes of a surface-adsorbate system, with the only user input being the surface CIF. Our approach is validated by studying formaldehyde (HCO) adsorption on forsterite (MgSiO), a common silicate, and l-cysteine adsorption on cadmium sulfide (CdS). The predicted adsorption configurations and energies are compared with DFT values in the literature, showing good agreement and confirming the accuracy of our method. Our workflow provides a rapid means of exploring large configurational spaces and identifying stable adsorption structures, making it particularly useful for complex surfaces with multiple interaction sites. The simplicity of the model, combined with its accuracy, suggest it could be employed to discover new catalytic pathways on chemically complex ionic surfaces. 22025-01-0120252025-01-01Articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/318581https://dx.doi.org/urn:doi:10.1107/S1600576725005230reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengEuropean Commission https://doi.org/10.13039/501100000780 865657Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2021-126427NB-I00Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 CNS2023-144902open accesshttp://purl.org/coar/access_right/c_abf2Aquest 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.https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:3185812026-06-06T12:50:31Z
dc.title.none.fl_str_mv Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
title Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
spellingShingle Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
Mates-Torres, Eric|||0000-0001-9002-7669
Automation
Interactions
Potential energies
High-throughput techniques
Surfaces
title_short Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
title_full Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
title_fullStr Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
title_full_unstemmed Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
title_sort Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach
dc.creator.none.fl_str_mv Mates-Torres, Eric|||0000-0001-9002-7669
Ugliengo, Piero|||0000-0001-8886-9832
Rimola, Albert|||0000-0002-9637-4554
author Mates-Torres, Eric|||0000-0001-9002-7669
author_facet Mates-Torres, Eric|||0000-0001-9002-7669
Ugliengo, Piero|||0000-0001-8886-9832
Rimola, Albert|||0000-0002-9637-4554
author_role author
author2 Ugliengo, Piero|||0000-0001-8886-9832
Rimola, Albert|||0000-0002-9637-4554
author2_role author
author
dc.subject.none.fl_str_mv Automation
Interactions
Potential energies
High-throughput techniques
Surfaces
topic Automation
Interactions
Potential energies
High-throughput techniques
Surfaces
description Understanding molecular adsorption on ionic surfaces is crucial for a variety of chemical applications, from heterogeneous catalysis to prebiotic chemistry. Traditional approaches for identifying adsorption sites often rely on computationally expensive methods such as density functional theory (DFT), which limits their applicability to chemically complex surfaces. In this work, we propose an automated high-throughput approach to obtain a complete picture of the adsorbate-surface interaction by means of pairwise Coulomb and Lennard-Jones potentials. Using a grid-based surface scan to calculate per-site potential energies of adsorption, this method efficiently predicts global adsorption minima and all potential binding modes of a surface-adsorbate system, with the only user input being the surface CIF. Our approach is validated by studying formaldehyde (HCO) adsorption on forsterite (MgSiO), a common silicate, and l-cysteine adsorption on cadmium sulfide (CdS). The predicted adsorption configurations and energies are compared with DFT values in the literature, showing good agreement and confirming the accuracy of our method. Our workflow provides a rapid means of exploring large configurational spaces and identifying stable adsorption structures, making it particularly useful for complex surfaces with multiple interaction sites. The simplicity of the model, combined with its accuracy, suggest it could be employed to discover new catalytic pathways on chemically complex ionic surfaces.
publishDate 2025
dc.date.none.fl_str_mv 2
2025-01-01
2025
2025-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/318581
https://dx.doi.org/urn:doi:10.1107/S1600576725005230
url https://ddd.uab.cat/record/318581
https://dx.doi.org/urn:doi:10.1107/S1600576725005230
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv European Commission https://doi.org/10.13039/501100000780 865657
Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2021-126427NB-I00
Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 CNS2023-144902
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869421683502219264
score 15,812429

Registos relacionados