scholarly journals Ti3O5 and Al2TiO5 Crystals Flotation Characteristics from Ti-bearing Blast Furnace Slag: A Density Functional Theory and Experimental Study

Crystals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 838
Author(s):  
Shan Ren ◽  
Zenghui Su ◽  
Weizao Liu ◽  
Yali Sun ◽  
Xiaoming Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Blast Furnace ◽  
Energy Level ◽  
Fermi Energy ◽  
Density Functional ◽  
Dft Calculation ◽  
Fermi Energy Level ◽  
Energy Bands ◽  
Functional Theory ◽  
Bond Population

Anosovite crystalline is an ideal mineral for flotation from the Ti-bearing blast furnace (TBBF) slag. Ti3O5 crystal and Al2TiO5 crystal are two kinds of anosovites, and the Al element significantly affects the electronic structure and flotation performance of anosovite. The floatability of Ti3O5 and Al2TiO5 crystals were studied by Mulliken populations, energy bands, and density of states (DOS). In addition, the flotation experiment of the two kinds of anosovite crystals (Ti3O5 and Al2TiO5) was conducted and proved that the density functional theory (DFT) calculation results were accurate. Compared with Ti3O5 crystal, the Fermi energy level of Al2TiO5 crystal shifts around 2 eV in a negative direction by DOS analysis, which is beneficial to flotation. And Al2TiO5 crystal possesses a larger value of bond population, which is 0.41, for Ti-O bonds than Ti3O5 crystal and the bond length of Ti-O in Al2TiO5 crystal is shorter, therefore Al2TiO5 crystal shows a stronger covalency. The changes of the Fermi energy level and the covalency bonds in Al2TiO5 crystal both demonstrated that doping the Al component into the Ti3O5 crystal was beneficial to improve the flotation effect. Moreover, the Al2TiO5 crystal had a higher flotation efficiency compared to the Ti3O5 crystal when the dosages of salicylhydroxamic acid (SHA) and sodium oleate were the same. Therefore, both DFT calculation and experiment show that the flotation effect of the Al2TiO5 crystal is better than that of the Ti3O5 crystal.

scholarly journals Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation

RSC Advances ◽  
2018 ◽  
Vol 8 (27) ◽  
pp. 15196-15201 ◽  
Author(s):  
Xiang-Yun Wang ◽  
Hui-Min Yan ◽  
Yan-Li Han ◽  
Zhu-Xia Zhang ◽  
Xiao-Yun Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Two Oxidants ◽  
Ferric Peroxo

Density functional theory calculations were performed in order to reveal the mysterious catalytic step of the biosynthesis of estrogens.

Spin Alignment Studies on the Muon-Site Determination in La2CuO4

2020 ◽  
Vol 860 ◽  
pp. 154-159
Author(s):  
Muhammad Redo Ramadhan ◽  
Irwan Ramli ◽  
Dita Puspita Sari ◽  
Budhy Kurniawan ◽  
Azwar Manaf ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Potential Distribution ◽  
Density Functional ◽  
Dft Calculation ◽  
Minimum Energy ◽  
Point Dipole ◽  
Spin Alignment ◽  
Functional Theory ◽  
Muon Site ◽  
Insulating Gap

Here we report spin-alignment contributions to muon coordinate calculated utilizing density functional theory (DFT) calculation. We estimated four different antiferromagnetic (AF) spin alignments in La2CuO4. We observed small changes by adjusting spin configurations in DFT calculations. Cu-spin value of 0.61 µB is constant in all calculations. The insulating gap of 1.9 eV is unchanged in all configurations. Muon coordinate was defined as the most minimum energy in atomic potential distribution. By assuming that Cu-spin is a point dipole for each atom, internal fields for muon were calculated and compared to known experimental results.

WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION

2012 ◽  
Vol 19 (04) ◽  
pp. 1250040 ◽  
Author(s):  
CHUNSHAN HE ◽  
ZHIBING LI ◽  
WEILIANG WANG
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Work Function ◽  
Density Functional ◽  
Dft Calculation ◽  
Slab Model ◽  
Functional Theory ◽  
Work Functions

The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.

Luminescence and density functional theory (DFT) calculation of undoped nitridosilicate phosphors for light-emitting diodes

2012 ◽  
Vol 22 (12) ◽  
pp. 5828 ◽  
Author(s):  
Chiao-Wen Yeh ◽  
Yun-Ping Liu ◽  
Zhi Ren Xiao ◽  
Yin-Kuo Wang ◽  
Shu-Fen Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Light Emitting Diodes ◽  
Functional Theory ◽  
Light Emitting

Condensed [OPr4]10+ and Discrete [AsO3]3–Ψ1-Tetrahedra in Pr5O4Cl[AsO3]2

2010 ◽  
Vol 65 (5) ◽  
pp. 549-555 ◽  
Author(s):  
Hamdi Ben Yahia ◽  
Antoine Villesuzanne ◽  
Ute Ch. Rodewald ◽  
Thomas Schleid ◽  
Rainer Pöttgen
Keyword(s):  
Density Functional Theory ◽  
Spatial Distribution ◽  
Transition Metal ◽  
Density Functional ◽  
Lone Pair ◽  
Late Transition Metal ◽  
Energy Bands ◽  
Functional Theory ◽  
Late Transition ◽  
Pair Energy

The oxide chloride arsenite Pr5O4Cl[AsO3]2 was obtained as green crystals as a by-product of the synthesis of PrOTAs oxide arsenides (T = late transition metal), starting from Pr6O11, a transition metal oxide, arsenic, and an NaCl/KCl flux. Pr5O4Cl[AsO3]2 crystallizes with the monoclinic Nd5O4Cl[AsO3]2-type structure, space group C2/m. The structure was refined from single-crystal diffractometer data: a = 12.4943(15), b = 5.6884(13) c = 9.0776(19) Å , β = 116.61(1)°, R(F) = 0.0264, wR(F2) = 0.0509, 542 F2 values, and 52 variables. It is built up from corrugated layers of edge- and corner-sharing [OPr4]10+ tetrahedra, which are connected via chloride anions. The space between the layers is filled by these Cl− and discrete arsenite anions [AsO3]3− with lone pairs pointing towards each other. The network of condensed [OPr4]10+ tetrahedra is compared with the different arrays in the oxide pnictides α-PrOZnP, and in β -PrOZnP. Arsenic lone pair energy bands, main interactions, and the spatial distribution were identified precisely using density functional theory (DFT). Among the three crystallographically different sites for praseodymium, one was found non-magnetic in these calculations.

Design and characteration of planar star-shaped oligomer electron donors for organic solar cells: a DFT study

2015 ◽  
Vol 93 (11) ◽  
pp. 1181-1190 ◽  
Author(s):  
Dongmei Wang ◽  
Zhiyuan Geng
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Charge Transfer ◽  
Energy Level ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Short Circuit ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Functional Theory

To seek high-performance oligomer donor materials used in organic solar cells, four star-shaped molecules with a planar donor core derived from the recent reported molecule 3T-P-DPP (phenyl-1,3,5-trithienyl-diketopyrrolopyrrole) were designed. The molecular properties affecting the cell performance, such as structural characteristics, frontier molecular orbital energy level, absorption spectra, exciton character, and charge transfer/transport, were investigated by means of the density functional theory and time-dependent density functional theory methods. Comparative analysis showed that the new designed molecule 3 with a TTT (2,4,6-tri(thiophen-2-yl)-1,3,5-triazine) core has better planarity, a lower HOMO energy level, and a higher absorption efficiency, as well as more favorable exciton dissociation and charge transfer than the others, potentially improving the open-circuit voltage and short-circuit current density. Consequently, 3 maybe superior to 3T-P-DPP and may act as a promising donor material candidate for organic solar cells.

scholarly journals Electronic Properties of Ethylene Glycol and Styrene Glycol: DFT Calculation

2021 ◽  
Vol 9 (8) ◽  
pp. 3040-3045
Author(s):  
Mahnaz Fatima
Keyword(s):  
Density Functional Theory ◽  
Ethylene Glycol ◽  
Charge Density ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Density Of State ◽  
Functional Theory ◽  
Computational Program ◽  
State Charge

Abstract: In this paper we worked on a theoretical study of Ethylene glycol and styrene glycol Which is based on density functional theory, implement in computational program SIESTA with use of general gradient approximation (GGA) of Perdew, Burke and Emzerhof (PBE) scheme for an account of exchange co-relation effect to obtain density of state , projected density of state and charge density. Keywords: Density functional theory, SIESTA, Density of state .Projected density of state ,charge density .

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