DFT calculation of square MoS2 nanotubes

2021 ◽  
Vol 130 ◽  
pp. 114693
Author(s):  
Meiqi Zhang ◽  
Mengting Weng ◽  
Takahiro Tamura ◽  
Manami Goto ◽  
Ichiro Yamane ◽  
...  
Keyword(s):  
Dft Calculation ◽  
Mos2 Nanotubes

Solid-state Zwitterionic Tautomerization of 2-((5-methyl-1H-pyrazol-3-yl)methyl)-1H-benzimidazole: Synthesis, Characterization, DFT Calculation and Docking Studies

2021 ◽  
pp. 130231
Author(s):  
Laila El Foujji ◽  
Khadija El Bourakadi ◽  
El Mokhtar Essassi ◽  
René T. Boeré ◽  
Abou el kacem Qaiss ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculation ◽  
Docking Studies

The high enrichment of Geobacter by TiN nanoarray anode catalyst for efficient microbial fuel cells

2021 ◽  
Vol 9 (12) ◽  
pp. 7726-7735
Author(s):  
Da Liu ◽  
Weicheng Huang ◽  
Qinghuan Chang ◽  
Lu Zhang ◽  
Ruiwen Wang ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Hierarchical Structure ◽  
Microbial Fuel Cells ◽  
Dft Calculation ◽  
Experimental Results ◽  
Carbon Cloth ◽  
Anode Catalyst ◽  
High Enrichment

TiN nanoarrays, in situ grown on carbon cloth gather 97.2% of the model exoelectrogen Geobacter, greatly enhancing the MFCs' performance. The experimental results and DFT calculation certify the importance of the micro–nano-hierarchical structure.

scholarly journals Combination of solid state NMR and DFT calculation to elucidate the state of sodium in hard carbon electrodes

2016 ◽  
Vol 4 (34) ◽  
pp. 13183-13193 ◽  
Author(s):  
Ryohei Morita ◽  
Kazuma Gotoh ◽  
Mika Fukunishi ◽  
Kei Kubota ◽  
Shinichi Komaba ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Dft Calculation ◽  
Magic Angle Spinning ◽  
The State ◽  
Mas Nmr ◽  
Magic Angle ◽  
Multiple Quantum ◽  
Hard Carbon ◽  
Angle Spinning

We examined the state of sodium electrochemically inserted in HC prepared at 700–2000 °C using solid state Na magic angle spinning (MAS) NMR and multiple quantum (MQ) MAS NMR.

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