Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2

2020 ◽  
Vol 22 (37) ◽  
pp. 21099-21107
Author(s):  
Yawen Tong ◽  
Changgeng Wei ◽  
Yi Li ◽  
Yongfan Zhang ◽  
Wei Lin
Keyword(s):  
Oxygen Reduction ◽  
First Principles ◽  
Carbon Nitride ◽  
First Principles Calculations ◽  
Oxygen Photoreduction

First-principles calculations reveal the mechanisms of thermodynamically feasible process for the selective oxygen photoreduction to H2O2 in the S-doped melon-based carbon nitride.

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

2015 ◽  
Vol 17 (34) ◽  
pp. 21950-21959 ◽  
Author(s):  
Yuhang Li ◽  
Guoyu Zhong ◽  
Hao Yu ◽  
Hongjuan Wang ◽  
Feng Peng
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Acidic Electrolyte ◽  
Nitrogen Doped Carbon ◽  
Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations

2016 ◽  
Vol 248 ◽  
pp. 144-150 ◽  
Author(s):  
Yusuf Zuntu Abdullahi ◽  
Tiem Leong Yoon ◽  
Mohd Mahadi Halim ◽  
Md. Roslan Hashim ◽  
Thong Leng Lim
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
First Principles Calculations

A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction

2017 ◽  
Vol 5 (11) ◽  
pp. 5303-5313 ◽  
Author(s):  
Arup Mahata ◽  
Priyanka Garg ◽  
Kuber Singh Rawat ◽  
Preeti Bhauriyal ◽  
Biswarup Pathak
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Free Standing ◽  
Selective Catalyst ◽  
Platinum Monolayer ◽  
Orr Activity

We report a two-dimensional platinum monolayer (Pt-ML) sheet for oxygen reduction reaction (ORR) activity using first-principles calculations.

scholarly journals Aquaporin-like water transport in nanoporous crystalline layered carbon nitride

2020 ◽  
Vol 6 (39) ◽  
pp. eabb6011
Author(s):  
Fabrizia Foglia ◽  
Adam J. Clancy ◽  
Jasper Berry-Gair ◽  
Karolina Lisowska ◽  
Martin C. Wilding ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Carbon Nitride ◽  
Nanoporous Materials ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Hydrogen Bonding Interactions ◽  
Rapid Transport ◽  
Pass Through ◽  
Aquaporin Channels

Designing next-generation fuel cell and filtration devices requires the development of nanoporous materials that allow rapid and reversible uptake and directed transport of water molecules. Here, we combine neutron spectroscopy and first-principles calculations to demonstrate rapid transport of molecular H2O through nanometer-sized voids ordered within the layers of crystalline carbon nitride with a polytriazine imide structure. The transport mechanism involves a sequence of molecular orientation reversals directed by hydrogen-bonding interactions as the neutral molecules traverse the interlayer gap and pass through the intralayer voids that show similarities with the transport of water through transmembrane aquaporin channels in biological systems. The results suggest that nanoporous layered carbon nitrides can be useful for developing high-performance membranes.

Magnetic properties of C–N planar structures: d0 ferromagnetism and half-metallicity

2015 ◽  
Vol 17 (47) ◽  
pp. 31995-31999 ◽  
Author(s):  
W. H. Brito ◽  
Joice da Silva-Araújo ◽  
H. Chacham
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Carbon Nitride ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Planar Structures ◽  
Formation Energies ◽  
D0 Ferromagnetism ◽  
Planar Carbon

We investigate, from first principles calculations, the magnetic properties of planar carbon nitride structures with the lowest formation energies within twenty eight distinct stoichiometries and porosities.

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