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

Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations

2021 ◽  
Vol 119 (14) ◽  
pp. 142102
Author(s):  
A. Bafekry ◽  
M. Faraji ◽  
M. M. Fadlallah ◽  
I. Abdolhosseini Sarsari ◽  
H. R. Jappor ◽  
...  
Keyword(s):  
First Principles ◽  
Carbon Nitride ◽  
Porous Graphitic Carbon ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Two Dimensional ◽  
First Principles Calculations

Single-atoms supported (Fe, Co, Ni, Cu) on graphitic carbon nitride for CO2 adsorption and hydrogenation to formic acid: First-principles insights

2020 ◽  
Vol 499 ◽  
pp. 143928 ◽  
Author(s):  
Kan Homlamai ◽  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Montree Sawangphruk ◽  
Jumras Limtrakul
Keyword(s):  
Formic Acid ◽  
First Principles ◽  
Carbon Nitride ◽  
Co2 Adsorption ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Single Atoms

The promotion of the photocatalytic nitrogen fixation ability of nitrogen vacancy-embedded graphitic carbon nitride by replacing the corner-site carbon atom with phosphorus

2019 ◽  
Vol 48 (31) ◽  
pp. 11724-11731 ◽  
Author(s):  
Hui Wang ◽  
Yiding Bu ◽  
Guang Wu ◽  
Xiong Zou
Keyword(s):  
Nitrogen Fixation ◽  
Carbon Atom ◽  
Electronic Properties ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Nitrogen Vacancy ◽  
Graphitic Carbon Nitride ◽  
Corner Site

Tuning a catalyst's structure is an effective method to modify its physicochemical and electronic properties.

scholarly journals Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study

2014 ◽  
Vol 16 (30) ◽  
pp. 15917-15926 ◽  
Author(s):  
Jonas Wirth ◽  
Rainer Neumann ◽  
Markus Antonietti ◽  
Peter Saalfrank
Keyword(s):  
Thermodynamic Model ◽  
First Principles ◽  
Water Oxidation ◽  
Oxidation Reaction ◽  
Carbon Nitride ◽  
Water Adsorption ◽  
Graphitic Carbon ◽  
Semiempirical Calculations ◽  
Graphitic Carbon Nitride

Water adsorption on graphitic carbon nitride is studied by means of first principles and semiempirical calculations. Using a thermodynamic model, the photocatalytic water oxidation reaction is found to be hindered by a very large overpotential.

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