A density functional theory based study of the electron transfer reaction at the cathode–electrolyte interface in lithium–air batteries

2015 ◽  
Vol 17 (17) ◽  
pp. 11740-11751 ◽  
Author(s):  
Saeed Kazemiabnavi ◽  
Prashanta Dutta ◽  
Soumik Banerjee
Keyword(s):  
Electron Transfer ◽  
Density Functional ◽  
Transfer Reaction ◽  
Reaction Rates ◽  
Electron Transfer Reaction ◽  
Oxygen Molecule ◽  
Functional Theory ◽  
Electrolyte Interface ◽  
Air Battery ◽  
Lithium Air Batteries

Electron transfer reaction at the cathode–electrolyte interface in a lithium–air battery, whereby the oxygen molecule is reduced, is modeled and the reaction rates are correlated with the structure of the cation.

Mechanistic Study of ROS-photogeneration by Pterin

Pteridines ◽  
2011 ◽  
Vol 22 (1) ◽  
pp. 73-76 ◽  
Author(s):  
Hong-Fang Ji ◽  
Liang Shen
Keyword(s):  
Electron Transfer ◽  
Density Functional ◽  
Transfer Reaction ◽  
Direct Electron Transfer ◽  
Density Functional Theory Calculations ◽  
Electron Transfer Reaction ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Direct Energy ◽  
Electronic Parameters

Abstract Pterins are widespread in biological systems and possess photosensitizing activities. In the present study, the photosensitization mechanism of acid form of pterin (PTA) and basic form of pterin (PTB) is investigated by means of density functional theory calculations. The reactive oxygen species-photogenerating pathways of the lowest triplet excited (T1) state PTA and PTB are proposed as follows. Through direct energy transfer, both T1 state PTA and PTB can photogenerate 1O2. Two possible O2 .−-generating pathways are proposed according to the electronic parameters of PTA and PTB: i) direct electron transfer from T1 state PTA and PTB to 3O2 and the electron transfer reaction is more favorable energetically for PTB in comparison with PTA; and ii) electron transfer from anion radical of PTA and PTB to 3O2.

Ab initio study of C20 nanocluster effects on electrochemical properties of tetraphenylporphyrin

2018 ◽  
Vol 22 (08) ◽  
pp. 640-645
Author(s):  
Saeid Ekrami ◽  
Hamid Reza Shamlouei
Keyword(s):  
Electron Transfer ◽  
Electrochemical Properties ◽  
Density Functional ◽  
Transfer Reaction ◽  
Dft Method ◽  
Electron Transfer Reaction ◽  
Ionic Character ◽  
Transfer Energy ◽  
Solvent Type ◽  
The Density Functional Theory

The Density Functional Theory (DFT) method was employed to study the properties of the C[Formula: see text] complex with tetraphenylporphyrin (TPP). Calculations were performed in vacuum and in the presence of different solvents. Strong interaction between the C[Formula: see text] cluster and TPP molecule was observed. To understand the effect of C[Formula: see text] on electrochemical properties of TPP, electron transfers from and toward the porphyrin and C[Formula: see text]-TPP complex were studied. It was shown that the presence of C[Formula: see text] influences the electron transfer reaction toward the porphyrin molecule and causes transfer of one and two electrons to C[Formula: see text]-porphyrin, which is more favorable compared with porphyrin alone. However, C[Formula: see text] has slight effect on electron transfer from porphyrin and on positive ion formation. The effect of solvent type on electron transfer energy was studied for these reactions, and it was shown that solvents with higher permittivity have lower electron transfer reaction energy, which may be predicted from ionic character of the products.

Determination of electrochemical heterogeneous electron-transfer reaction rates from steady-state measurements at ultramicroelectrodes

1986 ◽  
Vol 58 (14) ◽  
pp. 2961-2964 ◽  
Author(s):  
Andrea. Russell ◽  
Kari. Repka ◽  
Timothy. Dibble ◽  
Jamal. Ghoroghchian ◽  
Jerry J. Smith ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Steady State ◽  
Transfer Reaction ◽  
Reaction Rates ◽  
Electron Transfer Reaction ◽  
Heterogeneous Electron Transfer
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