DFT Study on Capacitive Property of Composites Built by Phosphomolybdic Acid with Nitrogen-Doped Graphene

2021 ◽  
Author(s):  
Caihua Zhou ◽  
Chao Wang ◽  
Guang Fan ◽  
Lingjuan Deng
Keyword(s):  
Phosphomolybdic Acid ◽  
Dft Study ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Capacitive Property

Probing the effect of different graphitic nitrogen sites on the aerobic oxidation of thiols to disulfides: a DFT study

2018 ◽  
Vol 20 (3) ◽  
pp. 2057-2065 ◽  
Author(s):  
J. Vijaya Sundar ◽  
M. Kamaraj ◽  
V. Subramanian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aerobic Oxidation ◽  
Dft Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

An attempt has been made to investigate the possibility of utilizing nitrogen doped graphene for the aerobic oxidation of thiols to disulfides using density functional theory.

scholarly journals DFT Study of Electric Capacity for Composites Building by Phosphomolybdic Acid with Nitrogen－Doped Graphene

2021 ◽  
Author(s):  
Caihua Zhou ◽  
Chao Wang ◽  
Guang Fan
Keyword(s):  
Density Functional ◽  
Phosphomolybdic Acid ◽  
Level Energy ◽  
Nitrogen Doped ◽  
Electric Capacity ◽  
The Density Functional Theory ◽  
Densities Of States ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Valence Bands

Abstract Three kinds of composites were built by nitrogen-doped grapheme and phosphomolybdic acid. Based on the density functional theory, the combined energies, charge populations, orbital distributions and densities of states (DOS) were calculated. The results show that the short rage interaction can be formed between oxygen atom and nitrogen atom, and the charge can be transferred from phosphomolybdic acid to graphene. It is found that the conductive bands (CB) of phosphomolybdic acid move to lower level energy and there are more valence bands (VB) in composites from DOS. It is revealed that composites have the higher electric capacity due to nitrogen-doped graphene can receive more electrons from phosphomolybdic acid.

Adsorption characteristics of formaldehyde on nitrogen doped graphene-based single atom adsorbents: A DFT study

2019 ◽  
Vol 493 ◽  
pp. 1260-1267 ◽  
Author(s):  
Zhijian Liu ◽  
Dewang Zhang ◽  
Tianhe Wei ◽  
Liangqi Wang ◽  
Xiaojing Li ◽  
...  
Keyword(s):  
Dft Study ◽  
Single Atom ◽  
Nitrogen Doped ◽  
Adsorption Characteristics ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene
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