First principle based computations to evaluate propane and butane detection capabilities of gold doped graphene based gas sensor devices DOI Creative Commons
Indranil Maity,

Souvik Bhanja

EPJ Web of Conferences, Journal Year: 2025, Volume and Issue: 325, P. 01006 - 01006

Published: Jan. 1, 2025

The present study focuses on the performance of gold (Au) doped graphene sheet in presence liquefied petroleum gas (LPG) molecules viz. propane and butane using first principle-based calculations, all results were compared via investigating different electronic molecular properties. adsorbed Au-doped graphene-based structures optimized Gaussian 09W GaussView 6.0 software tools. In current attempt, following gas-sensing parameters studied including FMO (Frontier Molecular Orbitals) i.e., HOMO (Highest Occupied Orbital)-LUMO (Lowest Unoccupied Orbital), MEP (Molecular Electrostatic Potential) map, Raman spectra, FTIR (Fourier Transform Infrared Spectroscopy), I-V characteristics, adsorption energy, binding distance. HOMO-LUMO gap was found to be larger case propane-adsorbed graphene. also helps visualize interaction site underlying characteristics. Similarly, energies distances calculated used as key for comparing sensing performance. It observed that energy 1.159 times higher than butane, which indicates better detection capabilities material (Au-doped graphene) towards among other constituents LPG molecules.

Language: Английский

Functionalized Silicon Carbide Quantum Dots for Enhanced NH₃ Gas Sensing: Structural, Electronic, and Optical Insights DOI
Mahmoud A.S. Sakr, Ghada M. Abdelrazek, Nahed H. Teleb

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112550 - 112550

Published: April 1, 2025

Language: Английский

Citations

0
First principle based computations to evaluate propane and butane detection capabilities of gold doped graphene based gas sensor devices DOI Creative Commons
Indranil Maity,

Souvik Bhanja

EPJ Web of Conferences, Journal Year: 2025, Volume and Issue: 325, P. 01006 - 01006

Published: Jan. 1, 2025

The present study focuses on the performance of gold (Au) doped graphene sheet in presence liquefied petroleum gas (LPG) molecules viz. propane and butane using first principle-based calculations, all results were compared via investigating different electronic molecular properties. adsorbed Au-doped graphene-based structures optimized Gaussian 09W GaussView 6.0 software tools. In current attempt, following gas-sensing parameters studied including FMO (Frontier Molecular Orbitals) i.e., HOMO (Highest Occupied Orbital)-LUMO (Lowest Unoccupied Orbital), MEP (Molecular Electrostatic Potential) map, Raman spectra, FTIR (Fourier Transform Infrared Spectroscopy), I-V characteristics, adsorption energy, binding distance. HOMO-LUMO gap was found to be larger case propane-adsorbed graphene. also helps visualize interaction site underlying characteristics. Similarly, energies distances calculated used as key for comparing sensing performance. It observed that energy 1.159 times higher than butane, which indicates better detection capabilities material (Au-doped graphene) towards among other constituents LPG molecules.

Language: Английский

Citations

0