Adsorption of glycine by cometary dust: Astrobiological implications

Escamilla‐Roa, Elizabeth; Moreno, F.

doi:10.1016/j.pss.2012.06.007

Cited by 23 publications

(35 citation statements)

References 32 publications

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“…In addition, the bidentate binuclear mode changed the coordination of the neighbor Mg atoms from 4f to 2f (Mg 68 and Mg 138 ). Similar behavior was observed in other previous adsorption studies on forsterite surfaces (Escamilla-Roa et al, 2017Escamilla-Roa and Moreno, 2012;Escamilla-Roa and Sainz-Díaz, 2014). As a result of these strong alterations on the surface, the adsorption energy indicates an exothermic process (À29.08 eV).…”

Section: Geometrical Parameters Of the Regolith Modelssupporting

confidence: 88%

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

Escamilla‐Roa

Zorzano

Martín‐Torres

et al. 2020

Planetary and Space Science

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Titanium dioxide (TiO 2) 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 2 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, Ti 2 O 3 and TiO 2). 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.

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Section: Geometrical Parameters Of the Regolith Modelssupporting

confidence: 88%

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

Escamilla‐Roa

Zorzano

Martín‐Torres

et al. 2020

Planetary and Space Science

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“…Escamilla–Roa and co-workers performed a set of studies focused on the interaction of Gly with the non-polar and polar forsterite (100) surfaces, both in dry conditions [188] and in the presence of thin layers of H 2 O [189] and H 2 O/NH 3 [190]. Forsterite surfaces were modelled adopting a periodic approach at the PBE/PWs theory level.…”

Section: In Silico Prebiotic Studies On Mineral–organic Interactionsmentioning

confidence: 99%

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Rimola

Sodupe

Ugliengo

2019

Life

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There is a consensus that the interaction of organic molecules with the surfaces of naturally-occurring minerals might have played a crucial role in chemical evolution and complexification in a prebiotic era. The hurdle of an overly diluted primordial soup occurring in the free ocean may have been overcome by the adsorption and concentration of relevant molecules on the surface of abundant minerals at the sea shore. Specific organic–mineral interactions could, at the same time, organize adsorbed molecules in well-defined orientations and activate them toward chemical reactions, bringing to an increase in chemical complexity. As experimental approaches cannot easily provide details at atomic resolution, the role of in silico computer simulations may fill that gap by providing structures and reactive energy profiles at the organic–mineral interface regions. Accordingly, numerous computational studies devoted to prebiotic chemical evolution induced by organic–mineral interactions have been proposed. The present article aims at reviewing recent in silico works, mainly focusing on prebiotic processes occurring on the mineral surfaces of clays, iron sulfides, titanium dioxide, and silica and silicates simulated through quantum mechanical methods based on the density functional theory (DFT). The DFT is the most accurate way in which chemists may address the behavior of the molecular world through large models mimicking chemical complexity. A perspective on possible future scenarios of research using in silico techniques is finally proposed.

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“…The low coordination increases the reactivity of the surface, this has been observed too in studies of glycine adsorbed on forsterite. 46,47 The adsorption site has an interaction distance of d(COOÁ Á ÁFe) = 1.90 Å, which, as we will see later, indicates that this one is one of the most adsorbed complexes.…”

Section: Computational Approachmentioning

confidence: 72%

Defects on a pyrite(100) surface produce chemical evolution of glycine under inert conditions: experimental and theoretical approaches

Gálvez-Martínez

Escamilla‐Roa

Zorzano

et al. 2019

Phys. Chem. Chem. Phys.

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Adsorption of glycine by cometary dust: Astrobiological implications

Cited by 23 publications

References 32 publications

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

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

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Defects on a pyrite(100) surface produce chemical evolution of glycine under inert conditions: experimental and theoretical approaches

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