Insights into the structures, energies and electronic properties of nesquehonite surfaces by first-principles calculations

Lu, Shuaishuai; Yan, Pingke; Gao, Yan; Zhang, Cai'e; Lu, Jiwei

doi:10.1016/j.apt.2020.06.036

Cited by 10 publications

(3 citation statements)

References 34 publications

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“…The principal 2θ peaks for orthorhombic strontianite occurred at 20.47°, 25.29°, 29.59°, 31.47°, 36.28°, 41.42°, 44.29°, 47.45°, and 50.06°, corresponding to (110), (111), (002), (121), (112), (220), (221), (132), and (113) planes, respectively. For the monoclinic nesquehonite, the 2θ peaks occurred at 18.01, 23.12, 24.86, 27.57, 29.44, 32.21, 35.78, and 47.20° corresponding to (101), (200), (103), (013), (400), (212), (301), and (400) planes, , respectively. The crystallite sizes were 24.85 ± 3, 18 ± 2, and 88.32 ± 3 nm for witherite, strontianite, and nesquehonite, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The reflections were attributed to orthorhombic witherite (BaCO 3 ) (Figure 3b, left), orthorhombic strontianite (SrCO 3 ) (Figure 3b, middle), and monoclinic nesquehonite (MgCO 3 •3H 2 O) (Figure 3b, right), respectively. Specifically, the principal 2θ peaks for witherite occurred at 19 103), (013), (400), (212), (301), and (400) planes, 53,54 respectively. The crystallite sizes were 24.85 ± 3, 18 ± 2, and 88.32 ± 3 nm for witherite, strontianite, and nesquehonite, respectively.…”

Section: T H Imentioning

confidence: 99%

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Microbial Biomineralization of Alkaline Earth Metal Carbonates on 3D-Printed Surfaces

Natalio,

Maria

2024

ACS Appl. Mater. Interfaces

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The biomineralizing bacterium Sporosarcina pasteurii has attracted considerable interest in the area of geotechnical engineering due to its ability to induce extracellular mineralization. The presented study investigated S. pasteurii's potential to induce the mineralization of alkali-earth metal carbonate coatings on different polymeric 3D-printed flat surfaces fabricated by different additive manufacturing methods. The use of calcium, barium, strontium, or magnesium ions as the source resulted in the formation of vaterite (CaCO 3 ), witherite (BaCO 3 ), strontianite (SrCO 3 ), and nesquehonite MgCO 3 •3H 2 O, respectively. These mineral coatings generally exhibit a compact, yet variable, thickness and are composed of agglomerated microparticles similar to those formed in solution. However, the mechanism behind this clustering remains unclear. The thermal properties of these biologically induced mineral coatings differ from their inorganic counterpart, highlighting the unique characteristics imparted by the biomineralization process. This work seeks to capitalize on the bacterium S. pasteurii's ability to form an alkali-earth metal carbonate coating to expand beyond its traditional use in geoengineering applications. It lays the ground for a novel integration of biologically induced mineralization of single or multilayered and multifunctional coating materials, for example, aerospace applications.

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Section: Resultsmentioning

confidence: 99%

Section: T H Imentioning

confidence: 99%

Microbial Biomineralization of Alkaline Earth Metal Carbonates on 3D-Printed Surfaces

Natalio,

Maria

2024

ACS Appl. Mater. Interfaces

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“…A planewave cutoff energy of 540 eV was chosen for the nesquehonite DFT calculations, while Brillouin-zone integrations were sampled with k-point of a 3×5×2 grid, which were the most appropriate for the system. Particularly, a set of ultrasoft pseudo-potentials designated as 00.usp were employed for H, C, O and Mg elements to describe the electron-ion interactions [9] . For self-consistent electronic minimization, the SCF tolerance was set as "fine" with high accuracy of 1×10 -6 eV/atom for energy convergence.…”

Section: Methodsmentioning

confidence: 99%

Effect of ethanol on crystal growth and morphology of MgCO3·3H2O: Based on DFT calculation and molecular dynamics simulation

Jingxin¹,

Wang²,

Liu³

et al. 2023

Preprint

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For the coupled reaction-extraction-alcohol precipitation process, it is necessary to investigate the effect of ethanol on MgCO3•3H2O at the molecular level. In this study, DFT calculations of the nesquehonite growth models were performed to analyze the growth unit adsorption mechanism in the presence of solvent molecules.Furthermore, molecular dynamics simulations of solid-liquid interface models and Mg(HCO3)2 solution boxes were conducted. The calculated results showed that with the ethanol effects, the adsorption rate of GU was increased by weakening competition of water molecules and the transformation rate of Mg(HCO3)2 to nesquehonite was raised by reducing the coordination number of magnesium ions.

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Synthesis, characterization and mechanism of porous spherical nesquehonite by CO2 biomimetic mineralization

Wang¹,

Liu²,

Shi³

et al. 2022

Advanced Powder Technology

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Insights into the structures, energies and electronic properties of nesquehonite surfaces by first-principles calculations

Cited by 10 publications

References 34 publications

Microbial Biomineralization of Alkaline Earth Metal Carbonates on 3D-Printed Surfaces

Microbial Biomineralization of Alkaline Earth Metal Carbonates on 3D-Printed Surfaces

Effect of ethanol on crystal growth and morphology of MgCO3·3H2O: Based on DFT calculation and molecular dynamics simulation

Synthesis, characterization and mechanism of porous spherical nesquehonite by CO2 biomimetic mineralization

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