scholarly journals Substitution of copper atoms into defect-rich molybdenum sulfides and their electrocatalytic activity

2021 ◽  
Author(s):  
Zixing Wang ◽  
Harikishan Kannan ◽  
Tonghui Su ◽  
Jayashree Swaminathan ◽  
Sharmila N. Shirodkar ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Copper Atom ◽  
Analytical Methods ◽  
Electrocatalytic Activity ◽  
Molybdenum Sulfides

Colloidal technique was used to synthesize copper atom substituted molybdenum sulfides and used as a catalyst. The derived materials were characterized using several analytical methods and revalidated using DFT calculations.

New Ferrocene-Integrated Multifunctional Guanidine Surfactants: Synthesis, Spectroscopic Elucidation, DNA Interaction Studies, and DFT Calculations

2021 ◽  
Author(s):  
Sameen Nawaz ◽  
Faiza Asghar ◽  
Jahangeer Patujo ◽  
Saira Fatima ◽  
Babar Murtaza ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Atomic Absorption ◽  
Absorption Spectroscopy ◽  
13C Nmr ◽  
Atomic Absorption Spectroscopy ◽  
Analytical Methods ◽  
Dna Interaction ◽  
Interaction Studies ◽  
Ft Ir

Three new ferrocene-substituted aliphatic guanidines were successfully synthesized and well characterized by means of several analytical methods such as: FT-IR, 1H & 13C-NMR, Raman, atomic absorption spectroscopy (AAS), and elemental...

scholarly journals The effect of surface modification by reduced graphene oxide on the electrocatalytic activity of nickel towards the hydrogen evolution reaction

2015 ◽  
Vol 17 (40) ◽  
pp. 26864-26874 ◽  
Author(s):  
Debabrata Chanda ◽  
Jaromír Hnát ◽  
Ana S. Dobrota ◽  
Igor A. Pašti ◽  
Martin Paidar ◽  
...  
Keyword(s):  
Surface Modification ◽  
Graphene Oxide ◽  
Dft Calculations ◽  
Reduced Graphene Oxide ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Active Sites ◽  
Reduced Graphene ◽  
Effect Of Surface

The RGO-modified Ni electrode exhibited outstanding activity towards HER. DFT calculations indicate that H atoms, formed upon H2O discharge on Ni, spill onto the RGO, enabling continuous clearance of Ni-active sites.

DFT calculations on the Friedel-Crafts benzylation of 1,4-dimethoxybenzene using ZnCl2 impregnated montmorillonite K10 — inversion of relative selectivities and reactivities of aryl halides

2011 ◽  
Vol 65 (6) ◽  
Author(s):  
Christophe Waterlot ◽  
Daniel Couturier ◽  
Benoît Rigo ◽  
Alina Ghinet ◽  
Marc Backer
Keyword(s):  
Dft Calculations ◽  
Cation Exchange ◽  
Analytical Methods ◽  
Aryl Halides ◽  
Reaction Process ◽  
Covalent Radius ◽  
Aryl Bromide ◽  
Experimental Conditions ◽  
Poisoning Effect ◽  
Montmorillonite K10

AbstractZinc was bound on montmorillonite K10 by cation exchange to obtain a catalyst named clayzic. In the Friedel-Crafts benzylation of 1,4-dimethoxybenzene, this catalyst was used for the synthesis of substituted diphenylmethanes using 4-chlorobenzyl chloride and 4-bromobenzyl bromide. During the reaction, sub-products from a second benzylation reaction process were observed. For a better understanding of their formation, reactions were carried out at different times to obtain data on the progress of benzylation and the relative ratio of each product was calculated using two different analytical methods. It was shown that the selectivity and reactivity of both aryl halides were reversed under these experimental conditions contrary to those obtained using the more conventional catalyst, zinc dichloride. These results were explained by geometrical and electronic considerations. It was found that the formation of transition states and Wheland intermediates from aryl bromide and chloride in the presence of clayzic can be explained in terms of preferential absorption. Moreover, the high percentage of 4-chlorobenzyl chloride conversion was attributed to its covalent radius, which is smaller than that of Br. At the same time it was shown that the presence of a Brönsted acid, due to the liberation of HCl during the benzylation, is responsible for the poisoning of the clayzic catalyst. Moreover, poisoning effect of the bromine anion could not be excluded.

Co9S8@carbon porous nanocages derived from a metal–organic framework: a highly efficient bifunctional catalyst for aprotic Li–O2 batteries

2018 ◽  
Vol 6 (18) ◽  
pp. 8595-8603 ◽  
Author(s):  
Yaying Dou ◽  
Ruqian Lian ◽  
Yantao Zhang ◽  
Yingying Zhao ◽  
Gang Chen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrocatalytic Activity ◽  
Metal Organic Framework ◽  
Bifunctional Catalyst ◽  
Highly Efficient ◽  
Metal Organic ◽  
First Time ◽  
Organic Framework

The highly efficient bifunctional electrocatalytic activity of Co9S8@CPNs was confirmed by experiments and DFT calculations in aprotic Li–O2 batteries for the first time.

Bifunctional PGM-free metal organic framework-based electrocatalysts for alkaline electrolyzers: trends in the activity with different metal centers

Nanoscale ◽  
2021 ◽  
Author(s):  
Wenjamin Moschkowitsch ◽  
Shmuel Gonen ◽  
Kapil Dhaka ◽  
Noam Zion ◽  
Hilah Honig ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrocatalytic Activity ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Metal Centers ◽  
Metal Organic ◽  
Free Metal ◽  
Organic Framework

Several composites of metal organic frameworks with electrocatalytic activity toward OER and HER were studied. A trend of the activity among the different metals was observed for both reactions and was confirmed by DFT calculations.

Stereo modeling of HVEM specimens by serial tilting and computer graphics

1986 ◽  
Vol 44 ◽  
pp. 34-35
Author(s):  
J.R. McIntosh ◽  
D.L. Stemple ◽  
William Bishop ◽  
G.W. Hannaway
Keyword(s):  
Computer Graphics ◽  
Analytical Methods ◽  
Photographic Film ◽  
Complex Structures ◽  
Multiple Objects ◽  
Multiple Images ◽  
3 Dimensional

EM specimens often contain 3-dimensional information that is lost during micrography on a single photographic film. Two images of one specimen at appropriate orientations give a stereo view, but complex structures composed of multiple objects of graded density that superimpose in each projection are often difficult to decipher in stereo. Several analytical methods for 3-D reconstruction from multiple images of a serially tilted specimen are available, but they are all time-consuming and computationally intense.

A crystalline–amorphous Ni–Ni(OH)2 core–shell catalyst for the alkaline hydrogen evolution reaction

2020 ◽  
Vol 8 (44) ◽  
pp. 23323-23329
Author(s):  
Jing Hu ◽  
Siwei Li ◽  
Yuzhi Li ◽  
Jing Wang ◽  
Yunchen Du ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Core Shell ◽  
Alkaline Conditions

Crystalline–amorphous Ni–Ni(OH)2 core–shell assembled nanosheets exhibit outstanding electrocatalytic activity and stability for hydrogen evolution under alkaline conditions.

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