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<p>A highly specific heterostructure composed of N-doped TiO<sub>2</sub> anatase nanoparticles and double layer Au  for detection of thiophene molecule: A DFT study</p>

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Title Statement <p>A highly specific heterostructure composed of N-doped TiO<sub>2</sub> anatase nanoparticles and double layer Au  for detection of thiophene molecule: A DFT study</p>
 
Added Entry - Uncontrolled Name Abbasi, Amirali
Jahanbin Sardroodi, Jaber
 
Uncontrolled Index Term Density functional theory, Thiophene, Titania, Supported gold overlayers, Gold overlayers, Molecular orbitals 
 
Summary, etc. <p>The adsorption of thiophene molecule on the pristine, N-doped and Cu/N codoped TiO<sub>2</sub>-supported Au overlayers has been studied using density functional theory calculations, taking into consideration the effects of van der Waals interaction. Thiophene molecule can be adsorbed on both the Au and five-fold coordinated titanium sites of TiO<sub>2</sub> supported Au overlayers. Various adsorption configurations of thiophene over the considered TiO<sub>2</sub> supported Au overlayers are discussed. It is found that with Cu/N codoped nanoparticle as an adsorbent, the adsorption configuration is more stable and consequently the adsorption process is more energetically favorable. The adsorption of thiophene molecule on the N-doped TiO<sub>2</sub> supported Au overlayers is more energetically favorable than the adsorption on the undoped ones. On the Cu/N codoped nanoparticle, the adsorption process is more strongly favored. Thus, Cu/N-codoped system can interact with thiophene molecule more efficiently. The considerable overlaps between the PDOSs of the sulfur and titanium atoms indicate chemical bond forms between these two atoms. These chemical bonds confirm chemisorption of thiophene on the TiO<sub>2</sub> supported Au overlayers. After the adsorption process, the HOMOs are mainly distributed over the adsorbed thiophene molecule. The charge analysis based on Mulliken charges reveals that charge is transferred from the thiophene molecule to the TiO<sub>2</sub> supported Au. This study not only suggests a theoretical basis for adsorption behaviors of thiophene on the TiO<sub>2</sub>-supported Au overlayers, but also provides an efficient strategy to design and improve highly efficient sensor devices for thiophene detection.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-19 12:24:06
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/18836
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 57, ##issue.no## 1 (2018): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/18836/57194
http://op.niscair.res.in/index.php/IJCA/article/download/18836/57195
http://op.niscair.res.in/index.php/IJCA/article/download/18836/57196
http://op.niscair.res.in/index.php/IJCA/article/download/18836/62422
 
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