scholarly journals Synthesis of lignin-derived nitrogen-doped carbon as a novel catalyst for 4-NP reduction evaluation

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Yun Liu ◽  
Huanghui Xu ◽  
Hongfei Yu ◽  
Haihua Yang ◽  
Tao Chen
Keyword(s):  
Density Functional ◽  
Catalytic Reduction ◽  
Hydrogenation Reaction ◽  
Transfer Hydrogenation ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Ft Ir ◽  
Transfer Hydrogenation Reaction ◽  
Novel Catalyst ◽  
Nitrogen Doped Carbon

AbstractIn this study, nitrogen-doped carbon (NC) was fabricated using lignin as carbon source and g-C3N4 as sacrificial template and nitrogen source. The structural properties of as-prepared NC were characterized by TEM, XRD, FT-IR, Raman, XPS and BET techniques. Attractively, NC has proved efficient for reducing 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) using NaBH4 as hydrogen donor with high apparent rate constant (kapp = 4.77 min−1) and specific mass activity (s = 361 mol kgcat−1 h−1), which values are superior to the previously reported catalysts in the literature. Density functional theory (DFT) calculations demonstrate that four kinds of N dopants can change the electronic structure of the adjacent carbon atoms and contribute to their catalytic properties dependant on N species, however, graphitic N species has much greater contribution to 4-NP adsorption and catalytic reduction. Furthermore, The preliminary mechanism of this transfer hydrogenation reaction over as-prepared NC is proposed on the basis of XPS and DFT data. Astoundingly, NC has excellent stability and reusability of six consecutive runs without loss of catalytic activity. These findings open up a vista to engineer lignin-derived NC as metal-free catalyst for hydrogenation reaction.

Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes

2016 ◽  
Vol 18 (36) ◽  
pp. 25663-25670 ◽  
Author(s):  
Julian David Correa ◽  
Elizabeth Florez ◽  
Miguel Eduardo Mora-Ramos
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Hydrogen Chemisorption ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions.

scholarly journals Synthesis, Structure Determination and Catalytic Activity of a Novel Ruthenium(II) [RuCl(dppb)(44bipy)(4-pic)]PF6 Complex

2021 ◽  
Author(s):  
Rafael da Silveira ◽  
Angel Higuera-Padilla ◽  
Beatriz da Cunha ◽  
João de Araujo Neto ◽  
Anderson Catão ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Molecular Orbital ◽  
Density Functional ◽  
Hydrogenation Reaction ◽  
Transfer Hydrogenation ◽  
Dft Methods ◽  
X Ray ◽  
Td Dft ◽  
Dft Simulations ◽  
Transfer Hydrogenation Reaction

This work reports the synthesis, structure and catalytic activity of a novel ruthenium(II) complex, [RuCl(dppb)(44bipy)(4-pic)]PF6 (where dppb = 1,4-bis(diphenylphosphine)butane; 44bipy = 4,4’-dimethyl-2,2’-dipyridyl; 4-pic = 4-picoline). The molecular structure and catalytic activity were studied by Fourier transform infrared (FTIR), UV-Vis and nuclear magnetic resonance (NMR) spectroscopies, cyclic voltammetry, and X-ray crystallography, while the electronic structure was investigated by density-functional theory (DFT) and time dependent DFT (TD-DFT) methods. Electrochemical studies showed the substitution of the chlorido ligand from the precursor by the 4-pic ligand, exhibiting the RuII/RuIII process at 1.21 V. The structure of the compound was optimized using DFT simulations and showed data similar to the X-ray structure. The UV-Vis absorption spectrum showed a good agreement with TD-DFT simulations. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were determined at the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level. The study of the catalytic activity in the transfer hydrogenation of ketones by the 1H NMR showed efficient transfer hydrogenation reaction at 60 ºC, employing acetophenone as substrate and resulting in a high conversion. The formation of two ruthenium-hydride species was observed.

scholarly journals Formic acid dehydrogenation over PdNi alloys supported on N-doped carbon: Synergistic effect of Pd-Ni alloying on hydrogen release

2021 ◽  
Author(s):  
Rizcky Tamarany ◽  
Dong Yun Shin ◽  
Sukho Kang ◽  
Hyangsoo Jeong ◽  
Joohoon Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Formic Acid ◽  
Density Functional ◽  
Hydrogen Release ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Effect Of Pd ◽  
Formic Acid Dehydrogenation ◽  
Nitrogen Doped Carbon

Bimetallic Pd1Nix alloys supported on nitrogen-doped carbon (Pd1Nix/N-C, x = 0.36, 1.3 and 3.7) exhibit higher activities than Pd/N-C towards dehydrogenation of formic acid (HCO2H, FA). Density functional theory (DFT)...

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

2018 ◽  
Vol 15 (2) ◽  
pp. 286-296 ◽  
Author(s):  
Mohamed K. Awad ◽  
Mahmoud F. Abdel-Aal ◽  
Faten M. Atlam ◽  
Hend A. Hekal
Keyword(s):  
Biological Activity ◽  
Cell Line ◽  
Quantum Chemical ◽  
Density Functional ◽  
Carcinoma Cell ◽  
Liver Carcinoma ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Ft Ir ◽  
Good Agreement

Aim and Objective: Synthesis of new .-aminophosphonates containing quinazoline moiety through Kabachnik-Fields reaction in the presence of copper triflate catalyst [32], followed by studying their antimicrobial activities and in vitro anticancer activities against liver carcinoma cell line (HepG2) with the hope that new anticancer agents could be developed. Also, the quantum chemical calculations are performed using density functional theory (DFT) to study the effect of the changes of molecular and electronic structures on the biological activity of the investigated compounds. Materials and Method: The structures of the synthesized compounds are confirmed by FT-IR, 1H NMR, 13C NMR, 31P NMR and MS spectral data. The synthesized compounds show significant antimicrobial and also remarkable cytotoxicity anticancer activities against liver carcinoma cell line (HepG2). Density functional theory (DFT) was performed to study the effect of the molecular and electronic structure changes on the biological activity. Results: It was found that the electronic structure of the substituents affects on the reaction yield. The electron withdrawing substituent, NO2 group 3b, on the aromatic aldehydes gave a good yield more than the electron donating substituent, OH group 3c. The electron deficient on the carbon atom of the aldehydic group may increase the interaction of the Lewis acid (Cu(OTf)2) and the Lewis base (imine nitrogen), and accordingly, facilitate the formation of imine easily, which is attacked by the nucleophilic phosphite species to give the α- aminophosphonates. Conclusion: The newly synthesized compounds exhibit a remarkable inhibition of the growth of Grampositive, Gram-negative bacteria and fungi at low concentrations. The cytotoxicity of the synthesized compounds showed a significant cytotoxicity against the liver cancer cell line (HepG 2). Also, it was shown from the quantum chemical calculations that the electron-withdrawing substituent increases the biological activity of the α-aminophosphonates more than the electron donating group which was in a good agreement with the experimental results. Also, a good agreement between the experimental FT-IR and the calculated one was found.

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