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Journal ArticleDOI

Computational insights into the adsorption mechanisms of anionic dyes on the rutile TiO2 (110) surface: Combining SCC-DFT tight binding with quantum chemical and molecular dynamics simulations

01 Mar 2023-Journal of Molecular Liquids-Vol. 377, pp 121554-121554
TL;DR: In this paper , the adsorption proprieties of two anionic dyes, i.e., acid yellow 36 (AY36) and acid orange 6 (AO6), on the (1 1 0) surface of rutile titanium dioxide (TiO2) in an aqueous medium were investigated using computational methods.
About: This article is published in Journal of Molecular Liquids.The article was published on 2023-03-01. It has received None citations till now. The article focuses on the topics: Adsorption & Density functional theory.
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Journal ArticleDOI
TL;DR: The DREIDING force field as discussed by the authors uses general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants or geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms.
Abstract: We report the parameters for a new generic force field, DREIDING, that we find useful for predicting structures and dynamics of organic, biological, and main-group inorganic molecules. The philosophy in DREIDING is to use general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants and geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms. Thus all bond distances are derived from atomic radii, and there is only one force constant each for bonds, angles, and inversions and only six different values for torsional barriers. Parameters are defined for all possible combinations of atoms and new atoms can be added to the force field rather simply. This paper reports the parameters for the "nonmetallic" main-group elements (B, C, N, 0, F columns for the C, Si, Ge, and Sn rows) plus H and a few metals (Na, Ca, Zn, Fe). The accuracy of the DREIDING force field is tested by comparing with (i) 76 accurately determined crystal structures of organic compounds involving H, C, N, 0, F, P, S, CI, and Br, (ii) rotational barriers of a number of molecules, and (iii) relative conformational energies and barriers of a number of molecules. We find excellent results for these systems.

5,380 citations

Journal ArticleDOI
TL;DR: A new set of covalent atomic radii has been deduced from crystallographic data for most of the elements with atomic numbers up to 96 and shows a well behaved periodic dependence that allows us to interpolate a few radii for elements for which structural data is lacking.
Abstract: A new set of covalent atomic radii has been deduced from crystallographic data for most of the elements with atomic numbers up to 96. The proposed radii show a well behaved periodic dependence that allows us to interpolate a few radii for elements for which structural data is lacking, notably the noble gases. The proposed set of radii therefore fills most of the gaps and solves some inconsistencies in currently used covalent radii. The transition metal and lanthanide contractions as well as the differences in covalent atomic radii between low spin and high spin configurations in transition metals are illustrated by the proposed radii set.

2,948 citations

Journal ArticleDOI
TL;DR: It is pointed out that the postulate that f(r) or g(epsilon F, r) determines site selectivity for metals in chemisorption and catalysis is synonymous with the recent argument by Falicov and Somorjai that such selectivity is determined by low-energy density fluctuations.
Abstract: The concepts of hardness eta = (2E/N2)nu and fukui function f(r) = [rho (r)/N]nu, which have recently been associated with the theory of chemical reactivity in molecules, are extended to the theory of metals. It is shown that at T = 0, 1/eta = g(epsilon F) and f(r) = g(epsilon F, r)/g(epsilon F), where g(epsilon F), and g(epsilon F, r) are the density of states and the local density of states, at the Fermi energy epsilon F. Softness S and local softness s(r) are defined as 1/eta and Sf(r), respectively, and it is shown that (formula; see text) where the averages are over a grand canonical ensemble. It is pointed out that the postulate that f(r) or g(epsilon F, r) determines site selectivity for metals in chemisorption and catalysis is synonymous with the recent argument by Falicov and Somorjai [Falicov, L. M. & Somorjai, G. A. (1985) Proc. Natl. Acad. Sci. USA 82, 2207-2211] that such selectivity is determined by low-energy density fluctuations.

1,325 citations

Journal ArticleDOI
TL;DR: In this article, the background information of dye molecules and dye waste characteristics are described and the methods for color measurements and standards are discussed, and different techniques including almost all the known physical, chemical and biological techniques are described for decolorization.
Abstract: The public demand for color-free waste discharge to receiving waters and tougher color standards have made decolorization of a variety of industrial wastes a top priority. Unfortunately, with the complicated color-causing compounds, the decolorization of these wastes is a difficult and challenging task. This article first describes the background information of dye molecules and dye waste characteristics. The methods for color measurements and standards are then discussed. Different techniques including almost all the known physical, chemical and biological techniques are described for decolorization. Each process alone may not be able to meet the requirements. A combination of these processes, for example, chemical-biological, biological-chemical, chemical-physical, chemical-chemical, etc. is often used. The formation of intermediates during the decolorization process is emphasized. These byproducts may be more toxic than the parent compounds. Thus, the extent of the mineralization in waste decolorizatio...

964 citations

Journal ArticleDOI
TL;DR: A survey of the most widely used and, according to many researchers, the most promising textile wastewaters decoloration methods is presented in this paper, where data on decolloration rates of different dye classes, obtained by means of different methods is gathered.

957 citations