A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane – implications in energy-related applications

2017 ◽  
Vol 19 (12) ◽  
pp. 8530-8540 ◽  
Author(s):  
Ana S. Dobrota ◽  
Igor A. Pašti ◽  
Slavko V. Mentus ◽  
Natalia V. Skorodumova
Keyword(s):  
Dft Calculations ◽  
Functional Groups ◽  
Basal Plane ◽  
Dft Study ◽  
Vacancy Formation ◽  
Oxygen Functional Groups

The reactivity of the graphene basal plane modified by doping and vacancy formation is investigated in detail using DFT calculations.

Removal of oxygen functional groups in lignite by hydrothermal dewatering: An experimental and DFT study

Fuel ◽  
2016 ◽  
Vol 178 ◽  
pp. 85-92 ◽  
Author(s):  
Jianzhong Liu ◽  
Junhong Wu ◽  
Jiefeng Zhu ◽  
Zhihua Wang ◽  
Junhu Zhou ◽  
...  
Keyword(s):  
Functional Groups ◽  
Dft Study ◽  
Oxygen Functional Groups

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

scholarly journals Electrochemical Evaluation of Surface Modified Free-Standing CNT Electrode for Li–O2 Battery Cathode

Energies ◽  
2021 ◽  
Vol 14 (14) ◽  
pp. 4196
Author(s):  
Ji Hyeon Lee ◽  
Hyun Wook Jung ◽  
In Soo Kim ◽  
Min Park ◽  
Hyung-Seok Kim
Keyword(s):  
Functional Groups ◽  
Atomic Layer ◽  
Free Standing ◽  
Coating Technology ◽  
Oxygen Functional Groups ◽  
Layer Deposition ◽  
Discharge Product ◽  
Effect Of Oxygen ◽  
Surface Modified ◽  
Electrochemical Evaluation

In this study, carbon nanotubes (CNTs) were used as cathodes for lithium–oxygen (Li–O2) batteries to confirm the effect of oxygen functional groups present on the CNT surface on Li–O2 battery performance. A coating technology using atomic layer deposition was introduced to remove the oxygen functional groups present on the CNT surface, and ZnO without catalytic properties was adopted as a coating material to exclude the effect of catalytic reaction. An acid treatment process (H2SO4:HNO3 = 3:1) was conducted to increase the oxygen functional groups of the existing CNTs. Therefore, it was confirmed that ZnO@CNT with reduced oxygen functional groups lowered the charging overpotential by approximately 230 mV and increased the yield of Li2O2, a discharge product, by approximately 13%. Hence, we can conclude that the ZnO@CNT is suitable as a cathode material for Li–O2 batteries.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

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