From Capture to Sensing: First-Principles Insights into Sb/Ga/In-Modified Janus ZrSSe for Environmental Monitoring of...

Area of Science:

• Materials Science
• Computational Chemistry
• Environmental Science

Background:

• Accidental release of chlorine-containing gases (e.g., COCl2, ClCN, SOCl2, NOCl) poses significant environmental and health risks.
• Efficient materials for capturing and rapidly monitoring these hazardous gases are crucial for safety and surveillance.

Purpose of the Study:

• To investigate the adsorption and sensing properties of Sb-, Ga-, and In-modified Janus ZrSSe monolayers for four chlorine-containing gases.
• To evaluate the stability and gas-surface interactions of these modified 2D materials using first-principles calculations.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to study modified Janus ZrSSe monolayers.
• Analyses included formation energy, adsorption energy, charge transfer, density of states, frontier molecular orbitals, and recovery time.

Main Results:

• All three metal modifications (Sb, Ga, In) were stably introduced onto Janus ZrSSe, reducing its band gap.
• Sb-ZrSSe showed strong adsorption for SOCl2 and NOCl but had long recovery times, unsuitable for sensing.
• Ga- and In-ZrSSe demonstrated favorable, rapid recovery (<1s) for SOCl2 and NOCl, indicating sensing potential.
• Modified substrates exhibited selective interactions, with weaker binding for COCl2 and ClCN.

Conclusions:

• Sb-, Ga-, and In-modified Janus ZrSSe monolayers offer distinct capabilities for hazardous gas management.
• Ga- and In-ZrSSe are promising candidates for developing rapid-response sensors for specific toxic chlorine-containing gases.
• These findings provide a theoretical foundation for designing advanced 2D materials for environmental monitoring and early warning systems.