Insights into the formation of hydroxyl ions in calcium carbonate: temperature dependent FTIR and molecular modelling studies

Kuriyavar, Satish I.; Vetrivel, R.; Hegde, S.G.; Ramaswamy, A.V.; Chakrabarty, Debojit; Mahapatra, Samiran

doi:10.1039/b001837f

Cited by 103 publications

(68 citation statements)

References 25 publications

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“…Fourier Transform Infrared Spectroscopy (FTIR) experiments showed evidence of peaks in the FTIR spectrum, indicating that hydroxyl species were present on the surface in bulk water [13]. However, previous ab-initio calculations [9] investigated Helicosphera carteri [5] a water configuration where one dissociated H 2 O was initially placed above each Ca ion on the calcite {1014} surface.…”

Section: Modelsmentioning

confidence: 99%

“…Calcite is by far the most abundant of these polymorphs. It is stable at atmospheric pressure and temperature and only decomposes at 700 0 C, becoming calcium oxide [13]. Aragonite is the most stable…”

Section: Calcite Crystal Structurementioning

confidence: 99%

“…Another study by Kuriyavar et al used synthesised calcite crystals in an FTIR experiment [13]. Two different synthesis methods were used.…”

Section: Experimental Studiesmentioning

confidence: 99%

“…Vaterite is a metastable form of calcium carbonate, and either changes to form another polymorph, or is stabilised by water adsorption on its surfaces [6]. The differences between the three polymorphs originate from the different arrangement of the CO 3 ions in their crystal structures [13]. A calcium carbonate hexahydrate also exists, known as ikaite.…”

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confidence: 99%

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Investigation of the Interaction of Water with the Calcite (10.4) Surface Using Ab Initio Simulation

2009

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Density functional theory calculations were employed to explore the interaction between water and the {1014} surface of calcite. In addition a defective {1014} surface and stepped surfaces in contact with water were investigated. A series of percentage water coverages and water configurations were explored, including dissociated water states. Static relaxations found associated water to be favourable on the {1014} surface, although a metastable dissociated state 1.77eV higher in energy was found.Molecular dynamics (MD) simulations of low water coverage reveal fluctuations in the H-O water bond when the H atom is directed towards a surface CO 3 ion. Desorption of an H 2 O molecule was observed in simulations above 900K. Water was found to be strongly bound to the perfect {1014} surface, with an adsorption energy of -0.91eV. MD simulations of a defective {1014} surface found water to favour dissociation at CO 3 vacancies. However, water at Ca vacancies diffused across the surface to form a bond with the nearest surface Ca ion. Water was also found to favour an associated state at both acute and obtuse steps. On all these imperfect surfaces water was found to adsorb strongly to the surface, with adsorption energies ranging from -0.99eV to -1.60eV.

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Section: Modelsmentioning

confidence: 99%

Section: Calcite Crystal Structurementioning

confidence: 99%

“…Another study by Kuriyavar et al used synthesised calcite crystals in an FTIR experiment [13]. Two different synthesis methods were used.…”

Section: Experimental Studiesmentioning

confidence: 99%

mentioning

confidence: 99%

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Investigation of the Interaction of Water with the Calcite (10.4) Surface Using Ab Initio Simulation

2009

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“…In order to better understand the uptake of N 2 O 5 on solid CaCO 3 powder, we will briefly digress to the description of the chemical nature of a carbonate surface. From experimental and theoretical surface science studies, (De Leeuw and Parker, 1998;Kuriyavar et al, 2000;Stipp et al, 1994) there is clear evidence that under ambient conditions of pressure, temperature, and relative humidity, the surface of CaCO 3 is terminated by OH groups that persist even under ultrahigh vacuum conditions. The OH-terminated surface may be a result of the dissociative adsorption of water according to Reaction (R3):…”

Section: Experimental Set Up and Detectionmentioning

confidence: 99%

The heterogeneous chemical kinetics of N2O5 on CaCO3 and other atmospheric mineral dust surrogates

2006

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Abstract.Uptake experiments of N 2 O 5 on several mineral dust powder samples were carried out under continuous molecular flow conditions at 298±2 K. At [N 2 O 5 ] 0 =(4.0±1.0)×10 11 cm −3 we have found γ ss values ranging from (3.5±1.1)×10 −2 for CaCO 3 to (0.20±0.05) for Saharan Dust with γ ss decreasing as [N 2 O 5 ] 0 increased. The uptake coefficients reported in this work are to be regarded as upper limiting values owing to the fact that they are based on the geometric (projected) surface area of the mineral dust sample. We have observed delayed production of HNO 3 upon uptake of N 2 O 5 for every investigated sample owing to hydrolysis of N 2 O 5 with surface-adsorbed H 2 O. Arizona Test Dust and Kaolinite turned out to be the samples that generated the largest amount of gas phase HNO 3 with respect to N 2 O 5 taken up. In contrast, the yield of HNO 3 for Saharan Dust and CaCO 3 is lower. On CaCO 3 the disappearance of N 2 O 5 was also accompanied by the formation of CO 2 . For CaCO 3 sample masses ranging from 0.33 to 2.0 g, the yield of CO 2 was approximately 42-50% with respect to the total number of N 2 O 5 molecules taken up. The reaction of N 2 O 5 with mineral dust and the subsequent production of gas phase HNO 3 lead to a decrease in [NO x ] which may have a significant effect on global ozone.

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An Effective Charge Neutralization Enabled by Graphene Overlayer in Ambient Pressure XPS Measurements of Insulators

Yang

Tsai

Yang

et al. 2022

Adv Materials Inter

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Ambient pressure XPS is a powerful technique capable of performing measurements with samples kept at mbar pressure. The filled gas, also X‐ray ionized, provides electrons to neutralize positive charges built up on insulating samples. However, this convenient neutralization scheme does not solve the charging problem completely. In this study, the effectiveness of how the electrons generated from conducting mechanical parts mounted in the immediate front of insulating samples neutralize positive charges on the samples during XPS measurements is tested. The mechanical parts range from fine gold mesh, holey carbon film to graphene monolayer, and measured insulating samples are polished sapphire and rough pellets of CaCO3 powder. All these mechanical add‐ons reduce the charging to different degrees at the expense of sample signal. Amazingly, the graphene monolayer is found to effect perfect charge neutralization for both smooth sapphire and rough CaCO3 pellet, evidenced by realistic spectral profile and binding energy values. The finding that an untreated CaCO3 pellet is often terminated with Ca(OH)(HCO3) is consistent with earlier reports. It is speculated that a likely conformal covering with graphene on the sample with rough morphology holds the key to its superb performance in charge compensation.

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Insights into the formation of hydroxyl ions in calcium carbonate: temperature dependent FTIR and molecular modelling studies

Cited by 103 publications

References 25 publications

Investigation of the Interaction of Water with the Calcite (10.4) Surface Using Ab Initio Simulation

Investigation of the Interaction of Water with the Calcite (10.4) Surface Using Ab Initio Simulation

The heterogeneous chemical kinetics of N<sub>2</sub>O<sub>5</sub> on CaCO<sub>3</sub> and other atmospheric mineral dust surrogates

An Effective Charge Neutralization Enabled by Graphene Overlayer in Ambient Pressure XPS Measurements of Insulators

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Insights into the formation of hydroxyl ions in calcium carbonate: temperature dependent FTIR and molecular modelling studies

Cited by 103 publications

References 25 publications

Investigation of the Interaction of Water with the Calcite (10.4) Surface Using Ab Initio Simulation

Investigation of the Interaction of Water with the Calcite (10.4) Surface Using Ab Initio Simulation

The heterogeneous chemical kinetics of N&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;5&lt;/sub&gt; on CaCO&lt;sub&gt;3&lt;/sub&gt; and other atmospheric mineral dust surrogates

An Effective Charge Neutralization Enabled by Graphene Overlayer in Ambient Pressure XPS Measurements of Insulators

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The heterogeneous chemical kinetics of N<sub>2</sub>O<sub>5</sub> on CaCO<sub>3</sub> and other atmospheric mineral dust surrogates