Insight into the Sb(III) and Sb(V) removal mechanisms on porous Fe-Ti-chitosan composite: Experiment and DFT calculations

2021 ◽  
pp. 134420
Author(s):  
Tianning Wang ◽  
Yonghong Jiao ◽  
Mengchang He ◽  
Wei Ouyang ◽  
Chunye Lin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Removal Mechanisms ◽  
Chitosan Composite ◽  
Insight Into

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

2018 ◽  
Vol 8 (10) ◽  
pp. 2728-2739 ◽  
Author(s):  
Lili Liu ◽  
Mengting Yu ◽  
Qiang Wang ◽  
Bo Hou ◽  
Yan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Structure And Morphology ◽  
Growth Modes ◽  
Ru Promoter ◽  
Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

An insight into the non-covalent Pb⋯S and S⋯S interactions in the solid-state structure of a hemidirected lead(ii) complex

CrystEngComm ◽  
2020 ◽  
Vol 22 (2) ◽  
pp. 237-247 ◽  
Author(s):  
Saikat Mirdya ◽  
Snehasis Banerjee ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
State Structure ◽  
Solid State Structure ◽  
Insight Into

A hemi-directed copper(ii)/lead(ii) complex has been synthesized and characterized. The energy of chalcogen–chalcogen and tetrel bonding interactions in this complex was analyzed by DFT calculations.

1H–31P HETCOR NMR elucidates the nature of acid sites in zeolite HZSM-5 probed with trimethylphosphine oxide

2019 ◽  
Vol 55 (84) ◽  
pp. 12635-12638 ◽  
Author(s):  
Carlos Bornes ◽  
Mariana Sardo ◽  
Zhi Lin ◽  
Jeffrey Amelse ◽  
Auguste Fernandes ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Dft Calculations ◽  
Acid Sites ◽  
Transfer Mechanism ◽  
Structural Insight ◽  
Insight Into

2D 1H–31P NMR and DFT calculations extend the understanding of TMPO:Brønsted complexes formed at HZSM-5 zeolite surfaces, providing structural insight into the proton-transfer mechanism.

scholarly journals Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners

2017 ◽  
Vol 46 (9) ◽  
pp. 2861-2873 ◽  
Author(s):  
L. Jonas L. Häller ◽  
Elena Mas-Marzá ◽  
Mateusz K. Cybulski ◽  
Rajashekharayya A. Sanguramath ◽  
Stuart A. Macgregor ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Ru Complexes ◽  
Insight Into

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

A computational mechanistic study of substrate-controlled competitive O–H and C–H insertion reactions catalyzed by dirhodium(ii) carbenoids: insight into the origin of chemoselectivity

2018 ◽  
Vol 5 (15) ◽  
pp. 2353-2363 ◽  
Author(s):  
Li-Han Zhu ◽  
Hai-Yan Yuan ◽  
Wen-Liang Li ◽  
Jing-Ping Zhang
Keyword(s):  
Dft Calculations ◽  
Mechanistic Study ◽  
Insertion Reactions ◽  
Rhodium Carbenoid ◽  
Insight Into

DFT calculations disclosed the chemoselectivity of rhodium carbenoid and water co-catalyzed O–H and C–H insertion reactions with three 1,3-diketone substrates.

scholarly journals DFT calculations based insight into bonding character and strength of Fe2Al5 and Fe4Al13 intermetallics at Al-Fe joints

2018 ◽  
Vol 15 ◽  
pp. 1407-1415 ◽  
Author(s):  
Muhammad Zeeshan Khalid ◽  
Jesper Friis ◽  
Per Harald Ninive ◽  
Knut Marthinsen ◽  
Are Strandlie
Keyword(s):  
Dft Calculations ◽  
Insight Into

scholarly journals Reactivity and Mechanism of Photo- and Electrocatalytic Hydrogen Evolution by a Diimine Copper(I) Complex

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1302
Author(s):  
Maria Drosou ◽  
Fotios Kamatsos ◽  
George Ioannidis ◽  
Athanasios Zarkadoulas ◽  
Christiana A. Mitsopoulou ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Dft Calculations ◽  
Hydrogen Evolution ◽  
Molecular Mechanisms ◽  
High Photocatalytic Activity ◽  
Proton Exchange ◽  
H2 Evolution ◽  
Turnover Number ◽  
Proton Reduction ◽  
Insight Into

The tetrahedral copper(I) diimine complex [Cu(pq)2]BF4 displays high photocatalytic activity for the H2 evolution reaction with a turnover number of 3564, thus representing the first type of a Cu(I) quinoxaline complex capable of catalyzing proton reduction. Electrochemical experiments indicate that molecular mechanisms prevail and DFT calculations provide in-depth insight into the catalytic pathway, suggesting that the coordinating nitrogens play crucial roles in proton exchange and hydrogen formation.

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