scholarly journals Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

2022 ◽  
Author(s):  
Anthony Zhu ◽  
Xuan Luo
Keyword(s):  
Transition Metal ◽  
Doped Graphene ◽  
Metal Doped

Adsorption of molecular oxygen on VIIIB transition metal-doped graphene: A DFT study

2014 ◽  
Vol 28 (30) ◽  
pp. 1450237 ◽  
Author(s):  
F. Nasehnia ◽  
M. Seifi
Keyword(s):  
Transition Metal ◽  
Molecular Oxygen ◽  
Density Functional ◽  
Atomic Charge ◽  
Considerable Change ◽  
Graphene Sheets ◽  
Functional Theory ◽  
Doped Graphene ◽  
Charge Analysis ◽  
Metal Doped

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.

Adsorption of phosgene molecule on the transition metal-doped graphene: First principles calculations

2017 ◽  
Vol 425 ◽  
pp. 340-350 ◽  
Author(s):  
Tong Zhang ◽  
Hao Sun ◽  
Fengdi Wang ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Graphene ◽  
Metal Doped

Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study

2020 ◽  
Vol 31 (6) ◽  
pp. 2237-2247
Author(s):  
Niwat Promthong ◽  
Chanukorn Tabtimsai ◽  
Wandee Rakrai ◽  
Banchob Wanno
Keyword(s):  
Transition Metal ◽  
Co2 Storage ◽  
Dft Study ◽  
Graphene Nanoflakes ◽  
Sensing Applications ◽  
Doped Graphene ◽  
Metal Doped

A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets

2017 ◽  
Vol 29 (1) ◽  
pp. 147-157 ◽  
Author(s):  
Chanukorn Tabtimsai ◽  
Thanawat Somtua ◽  
Tawit Motongsri ◽  
Banchob Wanno
Keyword(s):  
Transition Metal ◽  
Graphene Nanosheets ◽  
Dft Study ◽  
Doped Graphene ◽  
Metal Doped
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