Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application

2017 ◽  
Vol 5 (9) ◽  
pp. 4430-4454 ◽  
Author(s):  
Rafael B. Araujo ◽  
Amitava Banerjee ◽  
Puspamitra Panigrahi ◽  
Li Yang ◽  
Maria Strømme ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Reduction Potential ◽  
High Capacity ◽  
Rechargeable Batteries ◽  
Formal Potential ◽  
Functional Theory ◽  
Organic Electrode ◽  
Battery Application

The framework of density functional theory has been applied to predict the formal potential of 137 molecules and identify promising candidates for the application as the organic electrode of rechargeable batteries.

Adhesion of Organic Molecules on Silica Surfaces: A Density Functional Theory Study

2016 ◽  
Vol 121 (1) ◽  
pp. 392-401 ◽  
Author(s):  
Mathew E. McKenzie ◽  
Sushmit Goyal ◽  
Sung Hoon Lee ◽  
Hyun-Hang Park ◽  
Elizabeth Savoy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Silica Surfaces

First principles calculations study of α-MnO2 as a potential cathode for Al-ion battery application

2019 ◽  
Vol 7 (47) ◽  
pp. 26966-26974 ◽  
Author(s):  
Muhammad Hilmy Alfaruqi ◽  
Saiful Islam ◽  
Jun Lee ◽  
Jeonggeun Jo ◽  
Vinod Mathew ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Studies ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Battery Application

Theoretical studies based on density functional theory of α-MnO2 as a potential cathode for Al-ion battery are presented.

ADSORPTION REACTION OF POLAR ORGANIC MOLECULES ON ${\rm Si}^+_n$ CLUSTER IONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2502-2507
Author(s):  
WAKANA NAKAGAWARA ◽  
HIRONORI TSUNOYAMA ◽  
ARI FURUYA ◽  
FUMINORI MISAIZU ◽  
KOICHI OHNO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Theoretical Calculations ◽  
Cluster Ions ◽  
Silicon Cluster ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relationship Of ◽  
The Relationship

We have examined chemical reactions of small silicon cluster ions [Formula: see text] for n = 7 - 16 with polar organic molecules M ( M = CH 3 CN , CD 3 OD , C 2 H 5 CN , and C 2 H 5 OH ). The intensities of the adsorption products [Formula: see text] for m = 1 and 2 were investigated as a function of n. We found for all polar molecules that the relative intensity of Si n M + to the unreacted [Formula: see text] is smaller for n = 11, 13, and 14, that is, the adsorption reactivity is smaller for these n than others. It was also commonly observed that the [Formula: see text] ion are more intense than neighboring n. We discussed the relationship of the reactivity with the geometrical structures and the stabilities of the bare [Formula: see text] ions and adsorbed [Formula: see text] ions, from theoretical calculations based on density functional theory.

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