scholarly journals Влияние азотного допирования и механического напряжения на адсорбционную способность графдиена

2019 ◽  
Vol 61 (2) ◽  
pp. 405
Author(s):  
И.Ю. Долинский ◽  
К.С. Гришаков ◽  
В.С. Прудковский
Keyword(s):  
Mechanical Stress ◽  
Adsorption Capacity ◽  
Atomic Hydrogen ◽  
Quantum Chemical ◽  
Adsorption Properties ◽  
Quantum Chemical Simulation ◽  
Nitrogen Doped ◽  
Chemical Simulation ◽  
Mechanical Stretching

AbstractThe quantum chemical simulation of adsorption of atomic hydrogen on pristine and nitrogen-doped graphdienes has been performed. The preferential sites, adsorption on which is most energetically beneficial, are indicated. The nitrogen presence is shown to substantially increase the adsorption capacity of the sheet. A capacity of the nitrogen-doped graphdiene to be reversibly stretched by 4% under action of external mechanical stress is demonstrated. A mechanical stretching is found to enable the control of the adsorption properties of pristine and also doped graphdienes.

scholarly journals Влияние механического растяжения на адсорбционные свойства легированного азотом графена

2018 ◽  
Vol 60 (4) ◽  
pp. 816
Author(s):  
И.Ю. Долинский ◽  
К.П. Катин ◽  
К.С. Гришаков ◽  
В.С. Прудковский ◽  
Н.И. Каргин ◽  
...  
Keyword(s):  
Functional Groups ◽  
Atomic Hydrogen ◽  
Quantum Chemical ◽  
Epoxy Group ◽  
Chemical Modeling ◽  
Adsorption Activity ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Mechanical Stretching

AbstractThis paper presents the results of quantum chemical modeling of chemisorption of atomic hydrogen and epoxy, carboxyl, and hydroxyl functional groups on nitrogen-doped graphene. It is shown that the substitutional nitrogen atom does not bind to adsorbing groups directly, but significantly increases the adsorption activity of neighboring carbon atoms. Mechanical stretching of doped graphene reduces the adsorption energy of all the aforementioned radicals. This reduction is significantly greater for the epoxy group than for the other functional groups. The results obtained confirm that, upon a sufficient stretching of a nitrogen-doped graphene sheet, the dissociation of molecular hydrogen and oxygen with subsequent precipitation of the resulting radicals onto graphene can be energetically favorable.

Kinetic resolution of racemic 6-substituted 1,2,3,4-tetrahydroquinaldines with chiral acyl chlorides. Experiment and quantum chemical simulation

2021 ◽  
Vol 70 (5) ◽  
pp. 890-899
Author(s):  
E. N. Chulakov ◽  
M. A. Korolyova ◽  
L. Sh. Sadretdinova ◽  
A. A. Tumashov ◽  
M. I. Kodess ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Kinetic Resolution ◽  
Quantum Chemical Simulation ◽  
Acyl Chlorides ◽  
Chemical Simulation

Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg)

2016 ◽  
Vol 61 (10) ◽  
pp. 1257-1261 ◽  
Author(s):  
N. N. Breslavskaya ◽  
S. P. Dolin ◽  
A. A. Markov ◽  
T. Yu. Mikhailova ◽  
N. I. Moiseeva ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Simulation ◽  
Oxidation Reactions ◽  
Unit Process ◽  
Chemical Simulation
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