Increased porosity turns desorption to adsorption for gas bubbles near water-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>SiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>interface

Boström, Mathias; Dou, Maofeng; Thiyam, Priyadarshini; Parsons, Drew F.; Malyi, Oleksandr I.; Persson, Clas

doi:10.1103/physrevb.91.075403

Cited by 3 publications

(2 citation statements)

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“…21 The corresponding analytical investigations indicate that the van der Waals (vdW) interaction plays an important role when CO 2 molecules interact with silica. 22,23 During the last few years, a number of studies have been focused on the first principles analysis of a-SiO 2 systems. [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41] These studies formed the basic knowledge on a-SiO 2 properties and provided insight into the potential application of a-SiO 2 .…”

Section: Introductionmentioning

confidence: 99%

A first principles study of CO₂ adsorption on α-SiO₂(001) surfaces

Malyi

Thiyam

Boström

et al. 2015

Phys. Chem. Chem. Phys.

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In this work, using first principles calculations, an analysis of CO2 interaction with cleaved and reconstructed α-SiO2(001) surfaces was performed. We showed that CO2 could strongly interact with a cleaved surface forming CO3-like configurations. Here, the binding energy per CO2 molecule depends strongly on CO2 surface coverage and can reach -2.35 eV. Despite this, even with CO2 molecules, the cleaved surface has a substantially higher surface energy than that of the reoptimized "dense" surface. This observation is also consistent with molecular dynamics simulations. Because of this, for thermodynamically stable system, the interaction of CO2 molecules with a α-SiO2(001) surface should be treated as the physisorption of CO2 molecules on the reoptimized "dense" surface with the binding energy varying from -0.26 eV for single CO2 molecule adsorption to -0.32 eV per molecule for monolayer coverage.

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Section: Introductionmentioning

confidence: 99%

A first principles study of CO₂ adsorption on α-SiO₂(001) surfaces

Malyi

Thiyam

Boström

et al. 2015

Phys. Chem. Chem. Phys.

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“…The Lifshitz (van der Waals) forces that are at play in a system like the one here proposed, can be either attractive or repulsive as was known already to the pioneers . 7 This has been demonstrated many times both theoretically [8][9][10][11][12][13][14][15][16][17] and experimentally 4,18-25 in a variety of schemes. What is more fascinating is the fact that equilibrium between repulsive (downward) Lifshitz forces and attractive (upward) buoyancy might cause stable trapping of gas bubbles under water-solid interfaces at distances easily accessible experimentally.…”

Section: Introductionmentioning

confidence: 99%

Trapping of Gas Bubbles in Water at a Finite Distance below a Water–Solid Interface

et al. 2019

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Gas bubbles in a water filled cavity move upwards due to buoyancy. Near the roof, additional forces come into play, such as Lifshitz, double layer, and hydrodynamic forces. Below uncharged metallic surfaces, repulsive Lifshitz forces combined with buoyancy forces provide a way to trap micrometer sized bubbles. We demonstrate how bubbles of this size can be stably trapped at experimentally accessible distances; the distances being tunable with the surface material. By contrast, large bubbles (≥ 100 µm) are usually pushed towards the roof by buoyancy forces and adhere to the surface. Gas bubbles with radii ranging from 1 to 10 µm can be trapped at equilibrium 1 distances from 190 nm to 35 nm. As a model for rock, sand grains, and biosurfaces we consider dielectric materials such as silica and polystyrene, whereas aluminium, gold and silver, are examples of metal surfaces. Finally, we demonstrate that a presence of surface charges further strengthens the trapping by inducing ion adsorption forces.

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Ab Initio Molecular Dynamics Study of Carbonation and Hydrolysis Reactions on Cleaved Quartz (001) Surface

et al. 2019

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Geochemical trapping (i.e., mineralization) is considered to be the most efficient way for long-term CO2 storage in order to mitigate “global warming effect” induced by anthropogenic CO2 emission. The common view is that the reaction process takes hundreds of years; however, recent field pilots have demonstrated that it only took 2 years to convert injected CO2 to carbonates in reactive basaltic reservoirs. In this work, ab initio molecular dynamics simulations were employed to investigate chemical reactions among CO2, H2O, and newly cleaved quartz (001) surfaces in order to understand the mechanisms of carbonation and hydrolysis reactions, which are essential parts of CO2 mineralization. It is shown that CO2 can react with undercoordinated Si and nonbridging O atoms on the newly cleaved quartz surface, leading to formation of CO3 configuration that is fixed on the surface by Si–O bonds. Furthermore, these Si–O bonds can break under hydrolysis reaction, and HCO3 occurs simultaneously. Electron localization function and Bader charge analysis were used to describe the bonding mechanism and charge transfer during the two reaction processes. The result highlights the importance of the intermediate configuration of CO2 γ– in the carbonation reaction process. Furthermore, it confirms the formation of CO3 2– and HCO3 –. We conclude that CO3 2– and HCO3 – in the formation water do not necessarily originate from dissociation of H2CO3, and these anions may accelerate the CO2 mineralization process in the presence of required cations, such as Ca2+, Mg2+, or Fe2+.

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Increased porosity turns desorption to adsorption for gas bubbles near water-SiO2interface

Cited by 3 publications

References 42 publications

A first principles study of CO₂ adsorption on α-SiO₂(001) surfaces

A first principles study of CO₂ adsorption on α-SiO₂(001) surfaces

Trapping of Gas Bubbles in Water at a Finite Distance below a Water–Solid Interface

Ab Initio Molecular Dynamics Study of Carbonation and Hydrolysis Reactions on Cleaved Quartz (001) Surface

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Increased porosity turns desorption to adsorption for gas bubbles near water-SiO2interface

Cited by 3 publications

References 42 publications

A first principles study of CO2 adsorption on α-SiO2(001) surfaces

A first principles study of CO2 adsorption on α-SiO2(001) surfaces

Trapping of Gas Bubbles in Water at a Finite Distance below a Water–Solid Interface

Ab Initio Molecular Dynamics Study of Carbonation and Hydrolysis Reactions on Cleaved Quartz (001) Surface

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Product

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A first principles study of CO₂ adsorption on α-SiO₂(001) surfaces

A first principles study of CO₂ adsorption on α-SiO₂(001) surfaces