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

Elizabeth Escamilla-Roa, Maria Paz Zorzano, Javier Martin-Torres, Alfonso Hernández-Laguna, C. Ignacio Sainz-Díaz

Research output: Contribution to journalArticle

Abstract

Titanium dioxide (TiO2) 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 TiO2 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, Ti2O3 and TiO2). 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.

Original languageEnglish
Article number104760
JournalPlanetary and Space Science
DOIs
Publication statusAccepted/In press - Jan 1 2019
Externally publishedYes

Fingerprint

regolith
moon
olivine
mars
Moon
Mars
titanium oxides
density functional theory
oxide
electronics
modeling
adsorption
titanium
methane
electronic structure
atomic interactions
forsterite
oxides
perchlorate
photochemistry

Keywords

  • Adsorption process
  • Anatase
  • Chemisorption
  • Density Functional Theory (DFT)
  • Density of States (DOS)
  • Olivine
  • Physisorption
  • Redox process
  • Surfaces forsterite
  • TiO regolith

ASJC Scopus subject areas

  • Astronomy and Astrophysics
  • Space and Planetary Science

Cite this

DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions. / Escamilla-Roa, Elizabeth; Zorzano, Maria Paz; Martin-Torres, Javier; Hernández-Laguna, Alfonso; Sainz-Díaz, C. Ignacio.

In: Planetary and Space Science, 01.01.2019.

Research output: Contribution to journalArticle

Escamilla-Roa, Elizabeth ; Zorzano, Maria Paz ; Martin-Torres, Javier ; Hernández-Laguna, Alfonso ; Sainz-Díaz, C. Ignacio. / DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions. In: Planetary and Space Science. 2019.
@article{b054dad1d0b248c39b01138adafd9677,
title = "DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions",
abstract = "Titanium dioxide (TiO2) 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 TiO2 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, Ti2O3 and TiO2). 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.",
keywords = "Adsorption process, Anatase, Chemisorption, Density Functional Theory (DFT), Density of States (DOS), Olivine, Physisorption, Redox process, Surfaces forsterite, TiO regolith",
author = "Elizabeth Escamilla-Roa and Zorzano, {Maria Paz} and Javier Martin-Torres and Alfonso Hern{\'a}ndez-Laguna and Sainz-D{\'i}az, {C. Ignacio}",
year = "2019",
month = "1",
day = "1",
doi = "10.1016/j.pss.2019.104760",
language = "English",
journal = "Planetary and Space Science",
issn = "0032-0633",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions

AU - Escamilla-Roa, Elizabeth

AU - Zorzano, Maria Paz

AU - Martin-Torres, Javier

AU - Hernández-Laguna, Alfonso

AU - Sainz-Díaz, C. Ignacio

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Titanium dioxide (TiO2) 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 TiO2 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, Ti2O3 and TiO2). 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.

AB - Titanium dioxide (TiO2) 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 TiO2 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, Ti2O3 and TiO2). 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.

KW - Adsorption process

KW - Anatase

KW - Chemisorption

KW - Density Functional Theory (DFT)

KW - Density of States (DOS)

KW - Olivine

KW - Physisorption

KW - Redox process

KW - Surfaces forsterite

KW - TiO regolith

UR - http://www.scopus.com/inward/record.url?scp=85073159406&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85073159406&partnerID=8YFLogxK

U2 - 10.1016/j.pss.2019.104760

DO - 10.1016/j.pss.2019.104760

M3 - Article

AN - SCOPUS:85073159406

JO - Planetary and Space Science

JF - Planetary and Space Science

SN - 0032-0633

M1 - 104760

ER -