RATIONAL DESIGN OF MOLECULARLY IMPRINTED POLYMERS: A DENSITY FUNCTIONAL THEORY APPROACH

2016 ◽  
pp. 95-116
Keyword(s):  
Density Functional Theory ◽  
Molecularly Imprinted Polymers ◽  
Density Functional ◽  
Rational Design ◽  
Theory Approach ◽  
Functional Theory ◽  
Molecularly Imprinted ◽  
Imprinted Polymers

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

scholarly journals Rational Design of Molecularly Imprinted Polymers Using Quaternary Ammonium Cations for Glyphosate Detection

Sensors ◽  
2021 ◽  
Vol 21 (1) ◽  
pp. 296
Author(s):  
Mashaalah Zarejousheghani ◽  
Alaa Jaafar ◽  
Hendrik Wollmerstaedt ◽  
Parvaneh Rahimi ◽  
Helko Borsdorf ◽  
...  
Keyword(s):  
Molecularly Imprinted Polymers ◽  
Quaternary Ammonium ◽  
Photoelectron Spectroscopy ◽  
Rational Design ◽  
Water Soluble ◽  
Trimethylammonium Chloride ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers ◽  
Quaternary Ammonium Cations

Molecularly imprinted polymers have emerged as cost-effective and rugged artificial selective sorbents for combination with different sensors. In this study, quaternary ammonium cations, as functional monomers, were systematically evaluated to design imprinted polymers for glyphosate as an important model compound for electrically charged and highly water-soluble chemical compounds. To this aim, a small pool of monomers were used including (3-acrylamidopropyl)trimethylammonium chloride, [2-(acryloyloxy)ethyl]trimethylammonium chloride, and diallyldimethylammonium chloride. The simultaneous interactions between three positively charged monomers and glyphosate were preliminary evaluated using statistical design of the experiment method. Afterwards, different polymers were synthesized at the gold surface of the quartz crystal microbalance sensor using optimized and not optimized glyphosate-monomers ratios. All synthesized polymers were characterized using atomic force microscopy, contact angle, Fourier-transform infrared, and X-ray photoelectron spectroscopy. Evaluated functional monomers showed promise as highly efficient functional monomers, when they are used together and at the optimized ratio, as predicted by the statistical method. Obtained results from the modified sensors were used to develop a simple model describing the binding characteristics at the surface of the different synthesized polymers. This model helps to develop new synthesis strategies for rational design of the highly selective imprinted polymers and to use as a sensing platform for water soluble and polar targets.

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