DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions

Titanium dioxide (TiO) is one of the most studied oxides in photocatalysis, due to its electronic structure and its wide variety of applications, such as gas sensors and biomaterials, and especially in methane-reforming catalysis. Titanium dioxide and olivine have been detected both on Mars and our...

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Autores: Escamilla-Roa, E., Zorzano, María Paz, Martín-Torres, F. J., Hernández Laguna, Alfonso, Sainz-Díaz, C. Ignacio
Tipo de recurso: artículo
Fecha de publicación:2019
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/205029
Acceso en línea:http://hdl.handle.net/10261/205029
Access Level:acceso abierto
Palabra clave:Titanium dioxide
Adsorption process
Chemisorption
PhysisorptionDensity of States (DOS)
Redox process
Density Functional Theory (DFT)
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spelling DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditionsEscamilla-Roa, E.Zorzano, María PazMartín-Torres, F. J.Hernández Laguna, AlfonsoSainz-Díaz, C. IgnacioTitanium dioxideAdsorption processChemisorptionPhysisorptionDensity of States (DOS)Redox processDensity Functional Theory (DFT)Titanium dioxide (TiO) is one of the most studied oxides in photocatalysis, due to its electronic structure and its wide variety of applications, such as gas sensors and biomaterials, and especially in methane-reforming catalysis. Titanium dioxide and olivine have been detected both on Mars and our Moon. It has been postulated that on Mars photocatalytic processes may be relevant for atmospheric methane fluctuation, radicals and perchlorate productions etc. However, to date no investigation has been devoted to modelling the properties of TiO adsorbed on olivine surface. The goal of this study is to investigate at atomic level with electronic structure calculations based on the Density Functional Theory (DFT), the atomic interactions that take place during the adsorption processes for formation of a TiO regolith. These models are formed with different titanium oxide films adsorbed on olivine (forsterite) surface, one of the most common minerals in Universe, Earth, Mars, cometary and interstellar dust. We propose three regolith models to simulate the principal phases of titanium oxide (TiO, TiO and TiO). The models show different adsorption processes i.e. physisorption and chemisorption. Our results suggest that the TiO is the most reactive phase and produces a strong exothermic effect. Besides, we have detailed, from a theoretical point of view, the effect that has the adsorption process in the electronic properties such as electronic density of states (DOS) and oxide reduction process (redox). This theoretical study can be important to understand the formation of new materials that can be used as support in the catalytic processes that occur in the Earth, Mars and Moon. Also, it may be important to interpret the present day photochemistry and interaction of regolith and airborne aerosols in the atmosphere on Mars or to define possible catalytic reactions of the volatiles captured on the Moon regolith.Authors acknowledges the Spanish MINECO projects CGL2014-55230-R, PCIN-2017-098, and FIS2016--77692-C2-2-P co-financed with European FEDER funds. We also would like to thank the generous support of Kempe and Wallenberg Foundations. MPZ, JMT, and EER recognize the ESA/Airbus/Air Liquide and Merck Space Exploration Masters challenge 2018 finalist award for Moon ISRU solutions for the Moon Alchemist proposal that uses Moon regolith with TiO2 for methane production.Peer reviewedElsevier BVMinisterio de Economía y Competitividad (España)European CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2020202020192020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/205029reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CGL2014-55230-Rinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/PCIN-2017-098info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77692-C2-2-Phttp://dx.doi.org/10.1016/j.pss.2019.104760Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2050292026-05-22T06:33:51Z
dc.title.none.fl_str_mv DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
title DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
spellingShingle DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
Escamilla-Roa, E.
Titanium dioxide
Adsorption process
Chemisorption
PhysisorptionDensity of States (DOS)
Redox process
Density Functional Theory (DFT)
title_short DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
title_full DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
title_fullStr DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
title_full_unstemmed DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
title_sort DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions
dc.creator.none.fl_str_mv Escamilla-Roa, E.
Zorzano, María Paz
Martín-Torres, F. J.
Hernández Laguna, Alfonso
Sainz-Díaz, C. Ignacio
author Escamilla-Roa, E.
author_facet Escamilla-Roa, E.
Zorzano, María Paz
Martín-Torres, F. J.
Hernández Laguna, Alfonso
Sainz-Díaz, C. Ignacio
author_role author
author2 Zorzano, María Paz
Martín-Torres, F. J.
Hernández Laguna, Alfonso
Sainz-Díaz, C. Ignacio
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
European Commission
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Titanium dioxide
Adsorption process
Chemisorption
PhysisorptionDensity of States (DOS)
Redox process
Density Functional Theory (DFT)
topic Titanium dioxide
Adsorption process
Chemisorption
PhysisorptionDensity of States (DOS)
Redox process
Density Functional Theory (DFT)
description Titanium dioxide (TiO) is one of the most studied oxides in photocatalysis, due to its electronic structure and its wide variety of applications, such as gas sensors and biomaterials, and especially in methane-reforming catalysis. Titanium dioxide and olivine have been detected both on Mars and our Moon. It has been postulated that on Mars photocatalytic processes may be relevant for atmospheric methane fluctuation, radicals and perchlorate productions etc. However, to date no investigation has been devoted to modelling the properties of TiO adsorbed on olivine surface. The goal of this study is to investigate at atomic level with electronic structure calculations based on the Density Functional Theory (DFT), the atomic interactions that take place during the adsorption processes for formation of a TiO regolith. These models are formed with different titanium oxide films adsorbed on olivine (forsterite) surface, one of the most common minerals in Universe, Earth, Mars, cometary and interstellar dust. We propose three regolith models to simulate the principal phases of titanium oxide (TiO, TiO and TiO). The models show different adsorption processes i.e. physisorption and chemisorption. Our results suggest that the TiO is the most reactive phase and produces a strong exothermic effect. Besides, we have detailed, from a theoretical point of view, the effect that has the adsorption process in the electronic properties such as electronic density of states (DOS) and oxide reduction process (redox). This theoretical study can be important to understand the formation of new materials that can be used as support in the catalytic processes that occur in the Earth, Mars and Moon. Also, it may be important to interpret the present day photochemistry and interaction of regolith and airborne aerosols in the atmosphere on Mars or to define possible catalytic reactions of the volatiles captured on the Moon regolith.
publishDate 2019
dc.date.none.fl_str_mv 2019
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/205029
url http://hdl.handle.net/10261/205029
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CGL2014-55230-R
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/PCIN-2017-098
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77692-C2-2-P
http://dx.doi.org/10.1016/j.pss.2019.104760
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
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