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Related Experiment Video

Updated: Oct 25, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach.

Nilesh Ingale¹, Priyanka Tavhare¹, Mohammad Solimannejad²

¹Department of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai, 400032, India.

Journal of Molecular Modeling

|August 9, 2021

Summary

The titanium-benzene complex exhibits excellent gas sensing capabilities for oxides like CO, SO, NO, CO2, SO2, and NO2 at room temperature. These findings suggest potential for developing new ambient condition gas sensors.

Keywords:

Adsorption Benzene DOS Gas sensor Oxides

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Last Updated: Oct 25, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Synthesis and Reaction Chemistry of Nanosize Monosodium Titanate

Synthesis and Reaction Chemistry of Nanosize Monosodium Titanate

Published on: February 23, 2016

Area of Science:

Computational chemistry
Materials science
Chemical sensing

Background:

Gas sensors are crucial for environmental monitoring and industrial safety.
Titanium-benzene complexes offer unique electronic properties for potential sensor applications.

Purpose of the Study:

To investigate the gas sensing properties of the Ti-benzene (C6H6Ti) complex for various oxide molecules.
To analyze the adsorption behavior and electronic changes upon gas molecule interaction.

Main Methods:

First-principles calculations were employed to study structural, electronic, and charge transfer properties.
Adsorption energies and binding energies were calculated.
Ab initio molecular dynamics (AIMD-MD) simulations were performed to assess stability at different temperatures.

Main Results:

Adsorption of CO, SO, NO, CO2, SO2, and NO2 on the Ti-benzene complex is thermodynamically favorable.
Adsorption energies range from 0.6-5.9 eV, indicating strong interactions.
Sulfur dioxide (SO2) showed the maximum charge transfer (0.36 e-) to the Ti metal.
The complex remained chemically stable with higher HOMO-LUMO gaps after gas adsorption.
AIMD-MD simulations confirmed stable adsorption of all studied molecules from 300-500 K.

Conclusions:

The Ti-benzene complex demonstrates significant potential for gas sensing applications at ambient conditions.
The material exhibits robust adsorption and stability, making it suitable for practical sensor development.