Investigation of Formaldehyde Adsorption on Carbon Nanotubes by Density Functional Theory

2020 ◽  
Vol 16 (5) ◽  
pp. 846-850
Author(s):  
Dazhi Chen ◽  
Zhongqing Cao ◽  
Yong J. Yuan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Central Nervous System Damage ◽  
System Disease ◽  
Volatile Organic ◽  
Respiratory System Disease ◽  
Electronic Conductance ◽  
Binding Distance ◽  
Formaldehyde Adsorption

Background: Formaldehyde (HCOH) is the most abundant airborne carbonyl indoor volatile organic compound (VOC), which is well-known to cause serious health effects such as respiratory system disease, immune system disorders, and central nervous system damage. Methods: The interaction between HCOH and intrinsic, congeners of Au, Ag, Cu-doped SWCNTs were investigated by density functional theory (DFT) to evaluate the detection of formaldehyde. Results: The results demonstrated that the less adsorption on the surface of intrinsic SWCNT, an HCOH molecule tended to be chemisorbed to the Au, Ag, and Cu atoms of doped SWCNT with larger binding energy of 0.4-0.8 eV and smaller binding distance of 1.9-2.3 Å. Furthermore, charge transfer and density of state studies indicated tha t the electronic properties changed evidently in the most stable HCOH-doped SWCNT systems, mainly at the region of -5.5 to -4.5 eV and Fermi level. Conclusion: More importantly, the adsorption of HCOH affected the electronic conductance of doped SWCNT. It is expected that the results obtained in this study could provide a useful theoretical guidance for the investigation of molecular films interface bonding and design of HCOH sensing devices.

Formaldehyde adsorption on carbon nanotubes fragment by density functional theory

2017 ◽  
Vol 31 (16-19) ◽  
pp. 1744074 ◽  
Author(s):  
D. Chen ◽  
Yong J. Yuan
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Interface Bonding ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Electronic Conductance ◽  
Simulation Results ◽  
Binding Distance ◽  
Formaldehyde Adsorption

The interaction between formaldehyde (HCOH) and pristine single-walled carbon nanotube (SWCNT) fragment was investigated by density functional theory (DFT) to evaluate the detection of HCOH. The simulation results demonstrated less adsorption on surface of SWCNT and doped CNTs, while a HCOH molecule tended to be chemisorbed to the C atom located on SWCNT’s edge positions with larger binding energy of 1.742 eV and smaller binding distance of 1.351 Å. Furthermore, charge transfer and density of states study indicated that the electronic properties changed evidently in the most stable HCOH-SWCNT system, and were mainly around the Fermi level. More importantly, the adsorption of HCOH affected the electronic conductance of SWCNT. It is expected that the results could provide a useful theoretical guidance for the investigation of molecular films interface bonding and design of HCOH sensing devices.

Formaldehyde adsorption on a hydrogenated gallium nitride monolayer: A density functional theory study

2020 ◽  
Vol 506 ◽  
pp. 144944 ◽  
Author(s):  
L.A. Alvarado-Leal ◽  
H.N. Fernandez-Escamilla ◽  
J. Guerrero-Sánchez ◽  
E. Martínez-Guerra ◽  
Noboru Takeuchi
Keyword(s):  
Density Functional Theory ◽  
Gallium Nitride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Formaldehyde Adsorption

Study of the Interaction of Colorimetric Sensor Array and Volatile Organic Compounds Based on Density Functional Theory

2014 ◽  
Vol 687-691 ◽  
pp. 1095-1100 ◽  
Author(s):  
Hai Yang Gu ◽  
Yan Hui Sun ◽  
Xing Yi Huang ◽  
Huang Dai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Sensor Array ◽  
Functional Theory ◽  
Colorimetric Sensor Array ◽  
Beverage Industry ◽  
Food And Beverage Industry ◽  
Volatile Organic ◽  
Food And Beverage ◽  
The Common

Colorimetric sensor array (CSA) is proved to be a low-cost, simple and sensitive method for the detection and identification of volatile organic compounds (VOCs) from food or beverage. The common strategy for sensor design is relied on experiment and experience that require so much money and time and limit the application of CSA method in the food and beverage industry. In this study, theoretical method named density functional theory (DFT) had been carried out to investigate the ability of CSA senor to bind VOCs. The energy change profile for each model was obtained by subtracting the energies of the CSA sensor before and after binding with VOCs. The result reflects that Manganese porphyrin (MnP) avoids the common interference of oxygen (O2) from the environment and is sensitive to the VOCs called trimethylamine (L1), propanol (L2), propane (L3), ethyl acetate (L4), butanone (L5), and propionaldehyde (L6) and the similar VOCs. This study suggests that MnP is an important and useful dye in the CSA sensor for its application in the food and beverage industry.

Study of formaldehyde adsorption on silicene with point defects by DFT method

RSC Advances ◽  
2015 ◽  
Vol 5 (80) ◽  
pp. 65255-65263 ◽  
Author(s):  
Xiao Wang ◽  
Huazhong Liu ◽  
Shan-Tung Tu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sorption Capacity ◽  
Point Defects ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Activity ◽  
Functional Theory ◽  
Formaldehyde Adsorption

To explore the chemical activity and sorption capacity of silicene with point defects for formaldehyde (HCHO), interactions between HCHO and silicene were investigated using density functional theory (DFT) calculations.

Electronic Structures and Spectroscopic Properties of Fluorescent Sensor Reacting with Volatile Organic Compounds: A Theoretical Analysis

2021 ◽  
Vol 16 (4) ◽  
pp. 584-590
Author(s):  
Haiyang Gu ◽  
Xingyi Huang ◽  
Quansheng Chen ◽  
Chin Ping Tan ◽  
Yanhui Sun
Keyword(s):  
Density Functional Theory ◽  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Functional Theory ◽  
Array Sensor ◽  
Volatile Organic

A theoretical study of copper porphyrin (CuP), without any meso substituent, reacting with different volatile organic compounds (VOCs), recently applied as the dye in the fluorescent array sensor was calculated for the ground and excited electronic states. Geometry structures of CuP and its complexes were optimized by using density functional theory coupled with B3LYP/LAN2DZ basis set, whereas excitation energies were calculated by time-dependent density functional theory at the same level. The calculated relative energies of CuP and its complexes have displayed the following order: CuP-L6 < CuP-L1 < CuP-H2S < CuP < CuP-L4 < CuP-L2 < CuP-O2 < CuP-L5 < CuP-L3. The relative energies between CuP and propionaldehyde (L6) possess the lowest energy gap, causing the binding to react more efficiently and faster than the other complexes. The results also reveal that the addition of VOCs has a significant influence on the spectrum property and energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). This study suggests that the calculation result is useful for the application of a CuP-based fluorescent array sensor for a special analyte.

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