Fe/Ti decorated arsenene for phenoxyethanol detection: DFT and COHP analysis
Nawal Madkhali1, Muhammad Mushtaq2, Turki Altoub1
1Department of Physics, College of Sciences, Imam Mohammad Ibn Saud Islamic University (IMSIU) Riyadh 13318 Saudi Arabia.
RSC Advances
|October 3, 2025
Summary
Researchers explored phenoxyethanol (PE) adsorption on modified arsenene for sensing applications. Titanium-decorated arsenene showed the strongest chemical interaction and spontaneous adsorption, indicating potential for efficient toxic substance detection.
Area of Science:
- Materials Science
- Environmental Science
- Computational Chemistry
Background:
- Industrial pollution releases toxic substances like phenoxyethanol (PE), necessitating advanced sensing materials.
- Developing efficient adsorbents is crucial for monitoring and mitigating environmental contamination.
Purpose of the Study:
- To investigate the adsorption of hazardous phenoxyethanol (PE) on pristine and Fe/Ti-modified arsenene.
- To explore the stability and electronic properties of these modified arsenene systems for sensing applications.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to study adsorption energies and electronic structures.
- COHP and ICOBI analyses were used to understand bonding characteristics.
- Gibbs free energy calculations assessed the spontaneity of the adsorption process.
Main Results:
- Fe and Ti atoms strongly bind to arsenene, inducing magnetization and altering electronic properties (half-metallic or narrow band gap).
- PE adsorption is weak on pristine arsenene but significantly enhanced on Ti-decorated arsenene (As50Ti).
- Ti-decorated arsenene exhibits a strong chemical interaction with PE via a Ti-C bridge, with spontaneous adsorption at room temperature.
Conclusions:
- Ti-decorated arsenene demonstrates excellent potential as a sensing material for detecting phenoxyethanol.
- The study provides atomic-level insights into PE-arsenene interactions, guiding the design of novel environmental sensors.
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