DFT study of the carbonation on mineral aerosol surface models of olivine: effect of water

Xie, Heping; Jiang, Wen; Hou, Zhengmeng; Yang, Xue; Wang, Yufei; Liu, Tao; Tang, Lei; Wu, Dinglu

doi:10.1007/s12665-017-6988-8

Cited by 7 publications

(6 citation statements)

References 24 publications

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“…It does not form new chemical bonds with other atoms by judging the distance between atoms, but it disrupts the alignment of Ca(S) atoms compared to the arrangement in the original γ‐C 2 S surface. It is reported that CO 2 is adsorbed on the surface of olivine and generates products with a stable structure in the presence of water 11 . However, one of the Si‐O bonds of the adsorbed products has broken.…”

Section: Resultsmentioning

confidence: 99%

“…It is reported that CO 2 is adsorbed on the surface of olivine and generates products with a stable structure in the presence of water. 11 However, one of the Si-O bonds of the adsorbed products has broken. Based on the fact that the carbonation reaction products contain Ca-modified silica and the stability of the [SiO 4 ] tetrahedra, 2,35 the potential for water to provide reactants for the carbonation reaction A survey of the published literature shows that process modeling of CMCs has been studied by a number of researchers.…”

Section: Adsorption Energy and Configurationmentioning

confidence: 99%

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Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations

et al. 2021

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This paper aims to investigate the adsorption of carbonic acid and water molecules on the (010) surface of γ‐dicalcium silicate (γ‐C2S) at an atomic scale using density functional theory (DFT) and ab initio molecular dynamics. It provides novel insights into the mechanism of carbonation on the surface of γ‐C2S. The electrons transfer and interfacial reactions between the carbonic acid (H2CO3) molecule and the γ‐C2S surface are characterized by adsorption configuration, bond order, electron density difference, and partial density of states. There exist strong interactions between H2CO3 and γ‐C2S surface, including two types of chemical adsorption and one type of physical adsorption. This work confirms that water in the carbonation of γ‐C2S is to react with CO2 to provide the reactants, and protons transfer of the carbonic acid molecule plays a crucial role in the carbonation process. The adsorption of the carbonic acid molecule is more favorable with respect to that of the water molecule, which may be the initial step of the carbonization of γ‐C2S.

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Section: Resultsmentioning

confidence: 99%

Section: Adsorption Energy and Configurationmentioning

confidence: 99%

Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations

et al. 2021

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“…Hydrogen incorporation in olivine has been extensively studied since hydrogen impacts its physical and chemical properties, for example, by enhancing electrical conductivity (Karato, 1989;Yoshino et al, 2006;Poe et al, 2010) and the ionic diffusion of major elements (e.g., Hier-Majumder et al, 2004;Costa and Chakraborty, 2008) and decreasing the strength (e.g., Mackwell et al, 1985;Demouchy et al, 2012;Tielke et al, 2017) and melting temperature (e.g., Kushiro et al, 1968;Gaetani and Grove, 1998) of olivine. Consequently, the distribution of hydrogen in mantle olivine is repeatedly proposed as a key geodynamics parameter (e.g., Regenauer-Lieb and Kohl, 2003;Regenauer-Lieb et al, 2006;Albarède, 2009;Peslier et al, 2010;Masuti et al, 2016).…”

Section: Monovalent Cationsmentioning

confidence: 99%

Defects in olivine

Demouchy¹

2021

Eur. J. Mineral.

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Abstract. Olivine, a ferromagnesian orthosilicate, is the most abundant mineral in Earth's upper mantle and is stable down to the olivine–wadsleyite phase transition, which defines the 410 km depth mantle transition zone. Olivine also occurs in crustal environments in metamorphic and hydrothermal rocks and is expected to be the major mineral constituent of the Martian and Venusian mantles. The olivine atomic structure is also used in materials science to manufacture lithium batteries. Like any other crystalline solid, including minerals, olivine never occurs with a perfect crystalline structure: defects in various dimensions are ubiquitous, from point, line, and planar defects to three-dimensional (3-D) inclusions. In this contribution, I review the current state of the art of defects in olivine and several implications for key processes occurring in Earth's mantle. Intrinsic and extrinsic point defects are detailed, exemplifying the astonishing diversity of atomic impurities in mantle-derived olivine. Linear defects, one of the key defect types responsible for ductile deformation in crystalline solids, are examined in light of recent progress in 3-D transmission electron microscopy, which has revealed an important diversity of dislocation slip systems. I summarize the principal characteristics of interface defects in olivine: the free surface, grain and interface boundaries, and internal planar defects. As the least-studied defects to date, interface defects represent an important challenge for future studies and are the main application of numerical simulation methods in materials science. I provide an overview of melt, fluid, and mineral inclusions, which are widely studied in volcanology and igneous petrology. Special attention is given to new crystalline defects that act as deformation agents: disclinations (rotational defects) and the potential occurrence of disconnections in olivine, both of which are expected to occur along or near grain boundaries. Finally, I detail outstanding questions and research directions that will further our understanding of the crystalline specificities and paradoxes of olivine and olivine-rich rocks and ultimately their implications for the dynamics of Earth's upper mantle.

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“…The co-adsorption of H 2 O and CO 2 on the magnesium olivine surface (γ-C 2 S is calcium olivine) was studied by Xie. 20 It was found that the lower energy barrier pathway generated the HCO 3 − adsorption configuration. However, there is a lack of systematic comparative studies on the adsorption behavior of various molecules and ions within the carbonation system.…”

Section: ■ Introductionmentioning

confidence: 99%

“…The process of continued dehydrogenation of HCO 3 – was not investigated. The co-adsorption of H 2 O and CO 2 on the magnesium olivine surface (γ-C 2 S is calcium olivine) was studied by Xie . It was found that the lower energy barrier pathway generated the HCO 3 – adsorption configuration.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Simulation of Adsorption Behavior within the Dicalcium Silicate-Accelerated Carbonation System

Zhao

Rao

Wang

et al. 2022

ACS Sustainable Chem. Eng.

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In this study, the adsorption behavior of various molecules, including H2O, CO2, and H2CO3, on the C2S surface in the carbonation system was systematically compared to elucidate the microscopic mechanism in early accelerated carbonation using density functional theory and ab initio molecular dynamics. The electronic structures on β-C2S and γ-C2S surfaces differ, in that the valence band maximum is contributed by the O p orbital and Ca s orbital, respectively. This difference results in different proton–surface interactions. The protons hydroxylated the [SiO4]4– tetrahedra on the β-C2S surface. On the γ-C2S surface, the protons enter the interior surface to form a three-coordination configuration with Ca atoms in addition to bonding with the [SiO4]4– tetrahedra. The adsorption energy for the dissociative adsorption of H2CO3 on both β-C2S and γ-C2S surfaces is significantly higher than that of H2O, and the dissociative adsorption configurations are also more stable. CO2 only has a strong adsorption tendency on the γ-C2S surface, where it acquires electrons from the surface Ca atoms to become activated. In the molecular adsorption phase, γ-C2S interacts more strongly with CO2, H2CO3, and its dissociation products.

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DFT study of the carbonation on mineral aerosol surface models of olivine: effect of water

Cited by 7 publications

References 24 publications

Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations

Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations

Defects in olivine

Density Functional Simulation of Adsorption Behavior within the Dicalcium Silicate-Accelerated Carbonation System

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