A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets

2014 ◽  
Vol 67 ◽  
pp. 110-117 ◽  
Author(s):  
Banchob Wanno ◽  
Chanukorn Tabtimsai
2014 ◽  
Vol 28 (30) ◽  
pp. 1450237 ◽  
Author(s):  
F. Nasehnia ◽  
M. Seifi

Adsorption of molecular oxygen with a triplet ground state on Fe -, Co -, Ni -, Ru -, Rh -, Pd -, OS -, Ir - and Pt -doped graphene is studied using density functional theory (DFT) calculations. The calculations show that O 2 molecule is chemisorbed on the doped graphene sheets with large adsorption energies ranging from -0.653 eV to -1.851 eV and the adsorption process is irreversible. Mulliken atomic charge analysis of the structure shows that charge transfer from doped graphene sheets to O 2 molecule. The amounts of transferred charge are between 0.375e- to 0.650e-, indicating a considerable change in the structures conductance. These results imply that the effect of O 2 adsorption on transition metal-doped graphene structures can alter the possibility of using these materials as a toxic-gas (carbon monoxide, hydrogen fluoride, etc.) sensor.


RSC Advances ◽  
2021 ◽  
Vol 11 (18) ◽  
pp. 10891-10901
Author(s):  
Gaurav Tatrari ◽  
Chetna Tewari ◽  
Manoj Karakoti ◽  
Mayank Pathak ◽  
Ritu Jangra ◽  
...  

This work reports a facile, eco-friendly, and cost-effective mass-scale synthesis of metal-doped graphene sheets (MDGs) using agriculture waste of Quercus ilex leaves for supercapacitor applications.


2017 ◽  
Vol 425 ◽  
pp. 340-350 ◽  
Author(s):  
Tong Zhang ◽  
Hao Sun ◽  
Fengdi Wang ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  

2020 ◽  
Vol 31 (6) ◽  
pp. 2237-2247
Author(s):  
Niwat Promthong ◽  
Chanukorn Tabtimsai ◽  
Wandee Rakrai ◽  
Banchob Wanno

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