New insight into the mechanism of carbon dioxide activation on copper-based catalysts: A theoretical study

2021 ◽  
pp. 107979
Author(s):  
Nguyen Ngoc Ha ◽  
Nguyen Thi Thu Ha ◽  
Le Minh Cam
Keyword(s):  
Carbon Dioxide ◽  
Theoretical Study ◽  
Carbon Dioxide Activation ◽  
Insight Into

scholarly journals Decomposition of Copper Formate Clusters: Insight into Elementary Steps of Calcination and Carbon Dioxide Activation

ChemistryOpen ◽  
2019 ◽  
Vol 8 (12) ◽  
pp. 1453-1459 ◽  
Author(s):  
Tobias F. Pascher ◽  
Milan Ončák ◽  
Christian Linde ◽  
Martin K. Beyer
Keyword(s):  
Carbon Dioxide ◽  
Elementary Steps ◽  
Copper Formate ◽  
Carbon Dioxide Activation ◽  
Insight Into

Modelling of Carbon Dioxide Diffusion into Surface-Biodeposited Concrete

2012 ◽  
Vol 446-449 ◽  
pp. 3365-3368
Author(s):  
Pei Hao Li ◽  
Wen Jun Qu ◽  
Bo Jin
Keyword(s):  
Carbon Dioxide ◽  
Theoretical Study ◽  
Carbon Dioxide Concentration ◽  
Concrete Surface ◽  
Protective Mechanism ◽  
Interfacial Concentration ◽  
Substrate Properties ◽  
Reduce Carbon Dioxide ◽  
And Diffusion ◽  
Insight Into

To gain an insight into the protective mechanism of surface biodeposition, a theoretical study of carbon dioxide diffusion through surface-biodeposited concrete is required. The present paper proposes a physical model for surface biodeposition and the concept of water-percolated porosity, and develops a theoretical model to predict carbonation of surface-biodeposited concrete structures. The model describes movement and retention of heat, moisture and carbon dioxide by means of balance equations and diffusion laws. The influences of biodeposition and substrate properties on carbon dioxide diffusion are studied by a finite difference model. Results indicate that carbon dioxide diffusion is controlled by both the biodeposition and the substrate. Biodeposition can significantly reduce carbon dioxide concentration at the concrete surface, but this interfacial concentration increases with time.

Through-Space Transmission of 19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study

1987 ◽  
Vol 40 (12) ◽  
pp. 1923 ◽  
Author(s):  
ID Rae ◽  
ID Rae ◽  
A Staffa ◽  
A Staffa ◽  
AC Diz ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Electron Excitation ◽  
Carbonyl Groups ◽  
Polarization Propagator ◽  
Close Proximity ◽  
Fermi Contact ◽  
Intramolecular Hydrogen ◽  
Intermediate Bond ◽  
Insight Into

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

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