Selective Hydrogenation of Acetylene to Ethylene on Anatase TiO2 through First-Principle Studies

2021 ◽  
Author(s):  
Qiang Wan ◽  
Yang Chen ◽  
shulan zhou ◽  
Jian Lin ◽  
Sen Lin
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
First Principle ◽  
Functional Theory ◽  
Selective Hydrogenation Of Acetylene ◽  
Hydrogenation Reactions ◽  
Heterogeneous Hydrogenation

The titanium dioxide (TiO2) alone was rarely reported to have exciting performance in heterogeneous hydrogenation reactions. In this work, we demonstrate via density functional theory (DFT) calculations that the anatase...

Enhanced molecular adsorption of ethylene on reduced anatase TiO2 (001): role of surface O-vacancies

RSC Advances ◽  
2016 ◽  
Vol 6 (95) ◽  
pp. 92241-92251 ◽  
Author(s):  
Ganes Shukri ◽  
Wilson Agerico Diño ◽  
Hermawan K. Dipojono ◽  
Mohammad Kemal Agusta ◽  
Hideaki Kasai
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Molecular Adsorption ◽  
Surface Oxygen ◽  
Functional Theory ◽  
Surface Oxygen Vacancy

A density functional theory (DFT)-based study of ethylene (C2H4) adsorption on a reduced anatase titanium dioxide (TiO2) (001) surface, i.e., with a surface oxygen vacancy (Ovac), is presented.

Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

2017 ◽  
Vol 19 (12) ◽  
pp. 8388-8399 ◽  
Author(s):  
F. Moradi ◽  
M. Darvish Ganji ◽  
Y. Sarrafi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Md Simulations ◽  
Porous Membranes ◽  
First Principle ◽  
Functional Theory ◽  
Reactive Molecular Dynamics ◽  
Principle Density Functional Theory ◽  
Dynamics Simulations

Reactive molecular dynamic (MD) simulations and first-principle density functional theory (DFT) calculations were used to investigate the performance of SWCNT-based, sub-nanometer porous membranes for phenol remediation from wastewater.

scholarly journals Morphology control of anatase TiO2 for well-defined surface chemistry

2018 ◽  
Vol 20 (21) ◽  
pp. 14362-14373 ◽  
Author(s):  
Gabriel Jeantelot ◽  
Samy Ould-Chikh ◽  
Julien Sofack-Kreutzer ◽  
Edy Abou-Hamad ◽  
Dalaver H. Anjum ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Titanium Dioxide ◽  
Infrared Spectroscopy ◽  
Magnetic Resonance ◽  
Surface Chemistry ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Theory ◽  
Surface Hydroxyls

Surface hydroxyls of titanium dioxide (anatase) are studied by infrared spectroscopy, density functional theory and nuclear magnetic resonance. They are found to be dependent on morphology and fluoride content.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

scholarly journals Iron(II) complexes of dimethyltriazacyclophane

2018 ◽  
Vol 74 (12) ◽  
pp. 1641-1649
Author(s):  
Wei-Tsung Lee ◽  
Matthias Zeller ◽  
David Upp ◽  
Yuliya Politanska ◽  
Doug Steinman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Coordination Mode ◽  
Functional Theory ◽  
Metal Centers ◽  
Bonding Interaction

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN 7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1− is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1− ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

Synthesis, characterization, crystal structure and density functional theory (DFT) calculations of dioxomolybdenum (VI) complexes of an ONS donor ligand derived from benzoylacetone and S-benzyl dithiocarbazate

Polyhedron ◽  
2013 ◽  
Vol 50 (1) ◽  
pp. 602-611 ◽  
Author(s):  
Manashi Chakraborty ◽  
Sathi Roychowdhury ◽  
Nikhil Ranjan Pramanik ◽  
Tapas Kumar Raychaudhuri ◽  
Tapan Kumar Mondal ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Donor Ligand
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