A multi-component mass transfer rate based model for simulation of non-equilibrium growth of crystals

Shu, Yi D.; Li, Yang; Zhang, Yang; Liu, Jing J.; Wang, Xue Z.

doi:10.1039/c8ce00639c

Cited by 5 publications

(2 citation statements)

References 24 publications

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“…Based on the literature, we selected the thermodynamically most stable facet for each metal-salt/metal-oxide surface, i.e., the (001) surface for NaCl, NaBr, KCl, KBr, and MgO, 38 the (110) surface for CaCl 2 and CaBr 2 (which preferentially adopts a stretched rutile crystal structure), 39,40 and the (104) surface for NaNO 3 . 41 We used the DFT-calculated lattice parameters for each slab model, which are in good agreement with the experimental lattice parameters for the respective material (see details in Table S1). For the NaCl(001), NaBr(001), KCl(001), KBr(001), MgO(001), and NaNO 3 (104) surfaces, we employed four-layer slabs in which the top two layers were allowed to freely relax and the bottom two layers were fixed in their bulk-truncated position.…”

Section: Methodsmentioning

confidence: 89%

“…This choice corresponds to a (4 × 4) surface unit cell for NaCl, NaBr, KCl, KBr, and MgO, a (4 × 2) surface unit cell for CaCl 2 and CaBr 2 , and a (2 × 4) surface unit cell for NaNO 3 . Based on the literature, we selected the thermodynamically most stable facet for each metal-salt/metal-oxide surface, i.e., the (001) surface for NaCl, NaBr, KCl, KBr, and MgO, the (110) surface for CaCl 2 and CaBr 2 (which preferentially adopts a stretched rutile crystal structure), , and the (104) surface for NaNO 3 . We used the DFT-calculated lattice parameters for each slab model, which are in good agreement with the experimental lattice parameters for the respective material (see details in Table S1).…”

Section: Methodsmentioning

confidence: 99%

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Computational Chemistry-Based Evaluation of Metal Salts and Metal Oxides for Application in Mercury-Capture Technologies

Tacey

Szilvási

Schauer

et al. 2020

Ind. Eng. Chem. Res.

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Anthropogenic mercury emission to the atmosphere adversely affects the environment, wildlife, and human health. Accordingly, the design and implementation of improved mercury-capture technologies have received increased attention. We present a computational chemistry-based screening study to guide the development of mercury-capture materials. We use density functional theory (DFT) to probe the efficacy of metal salts and metal oxides (NaCl, NaBr, KCl, KBr, CaCl2, CaBr2, NaNO3, and MgO) toward mercury capture and their ability to be regenerated for continued use. We focus on three primary sources of mercury emission as elemental gaseous mercury (Hg(0)) or oxidized gaseous mercury species (Hg(II); HgCl2 or HgBr2): (i) Hg(0) emission from artisanal Au production; (ii) Hg(II)/Hg(0) emission from inlet/outlet streams for flue-gas desulfurization (FGD) operation; and (iii) Hg(0) and Hg(II) emission from cement production. Our results suggest that CaCl2 and CaBr2 are good candidates for capturing Hg(0) in artisanal Au production. For FGD operation, KBr, MgO, CaCl2, and CaBr2 are good candidates for capturing HgCl2 and HgBr2, while CaBr2 is the only studied material that can capture Hg(0) from the outlet FGD stream. For cement production, CaBr2 is the only material of those studied that can capture Hg(0), HgCl2, and HgBr2. Our DFT results can accelerate the development of cheap and regenerable mercury-capture materials, as well as better prevent the release of mercury to the environment.

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Section: Methodsmentioning

confidence: 89%