Ru-decorated gallium nitride nanotubes as chemical sensor for detection of purinethol drug: a density functional theory study

2021 ◽  
Author(s):  
A. A. Menazea ◽  
Nasser S. Awwad ◽  
Hala Ibrahium ◽  
Parvaneh delirkheirollahinezhad ◽  
H. Elhosiny Ali
Keyword(s):  
Recovery Time ◽  
Density Functional ◽  
Chemical Sensor ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Water Solvent ◽  
Highly Sensitive ◽  
Short Recovery Time ◽  
The Impact ◽  
Sensing Performance

Abstract We employed density functional B3LYP to inspect the impact of Ru-decoration on a GaN nanotube (GaNNT) sensing performance in detection of purinethol (PT) drug. The interaction of the pristine GaNNT with the PT was found to be weak, and the sensing response is 4.3. Decorating an Ru atom into the GaNNT surface increases the adsorption energy (Ead) of PT from -6.5 to -23.6 kcal/mol. The sensing response significantly rises to 93.6 by Ru-decoration. A short recovery time of 15.7 s is found for the PT desorption from the Ru-decorated GaNNT surface at 298 K. The water solvent reduces Ead of PT to -20.1 kcal/mol. Thus, it suggests that Ru-decorated GaNNT may be a highly sensitive PT sensor with a short recovery time.

Density functional theory study on the reaction of triazol-3-one with nitronium: direct nitration versus acidic group-induced nitration

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25183-25191 ◽  
Author(s):  
Kuan Wang ◽  
Jian-Gang Chen ◽  
Bozhou Wang ◽  
Fengyi Liu ◽  
Zhao-Tie Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Effect ◽  
Acid Group ◽  
Induction Effect ◽  
Density Functional Theory Study ◽  
Acidic Group ◽  
Functional Theory ◽  
The Impact

Herein, an unexpected induction effect derived from the coexisted acid group (NO3− and/or HSO4−) was proposed. The impact of the induction effect and the resulted enhanced catalytic effect on the nitration of TO was systematically demonstrated.

scholarly journals Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi
Keyword(s):  
Density Functional Theory ◽  
Electrical Resistance ◽  
Recovery Time ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Time Value ◽  
Short Recovery Time ◽  
Homo Lumo ◽  
Co Doped

Abstract The Br2 and Cl2 interaction with the intrinsic, and Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical and parallel configurations were identified for Br2 and Cl2 adsorption. Calculations showed that the adsorption of Br2 was stronger than Cl2 on the graphyne nanosheet. Neither Br2 nor Cl2 could make serious changes to the HOMO-LUMO gap (Eg) and electrical resistance pf pristine sheet. By manipulating the structure of pristine graphyne by Co atom, its reactivity and sensitivity dramatically improved toward Br2 and Cl2 gases. Compared to the Cl2, the Br2 much more decreases the electrical resistance and Eg of the Co-doped graphyne (~ -40.25%). Thus, the Co-doped graphyne may selectively recognize the Br2 gas in the presence of Cl2. The computed recovery time value for Br2 from the surface of the Co-doped graphyne is 36.4 s, which shows that the graphyne, as a sensor, benefits from a short recovery time to detect Br2.

A density functional theory study of Na(H2O)n: an example of the impact of self-interaction corrections

2014 ◽  
Vol 68 (8) ◽  
Author(s):  
Phuong Mai Dinh ◽  
Cong Zhang Gao ◽  
Peter Klüpfel ◽  
Paul-Gerhard Reinhard ◽  
Eric Suraud ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Impact

scholarly journals Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO3 and La-Doped SrTiO3 Materials: A Density Functional Theory Study

2021 ◽  
Vol 13 (34) ◽  
pp. 41303-41314
Author(s):  
Joshua Tse ◽  
Alex Aziz ◽  
Joseph M. Flitcroft ◽  
Jonathan M. Skelton ◽  
Lisa J. Gillie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Impact ◽  
La Doped

Characterization of the UV-Visible absorption spectra of manganese(III) porphyrins with time-dependent density functional theory calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Melinda A. Fodor ◽  
Péter Szabó ◽  
György Lendvay ◽  
Ottó Horváth
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Soret Band ◽  
Water Soluble ◽  
Time Dependent ◽  
Absorption Bands ◽  
Functional Theory ◽  
Water Solvent ◽  
The Impact ◽  
Dependent Density

Abstract Mn(III) porphyrins display a unique UV–Vis spectrum: compared to the free-base and other metalloporphyrins, a strong red shift of the Soret-band and several extra bands can be observed in their spectra. To understand this behavior, we have recorded the UV–Vis spectra of differently substituted water-soluble Mn(III) porphyrins and conducted extensive theoretical investigations using time-dependent density functional theory. The calculated optical transitions, using the O3LYP functional, agree well with the measured absorption bands. According to the spectral interpretation, the Soret-band involves a mixture of L–L and ligand-to-metal charge transfer excitations, while the Q-bands and the higher-energy bands in the UV region correspond to pure LMCT as well as to ligand to metal-ligand mixed orbital excitations. The impact of the explicit and implicit water solvent on the spectral features is also discussed.

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