What question did this study set out to answer?

To investigate the performance of Ir-WSe2 nanosheets for selective NO detection in the presence of H2O and CO2 using DFT simulations.

February 28, 2026

Resolving Competitive Adsorption Pathways on Ir-WSe 2 Nanosheets via DFT Simulations for Ultra-Selective NO Recognition in Harsh Environments

Key Points

To investigate the performance of Ir-WSe2 nanosheets for selective NO detection in the presence of H2O and CO2 using DFT simulations.
Applied density functional theory (DFT) simulations to analyze NO adsorption on modified WSe2 nanosheets.
Compared adsorption properties of Au-, Pt-, and Ir-modified monolayer WSe2 nanosheets.
Conducted crystal orbital hamilton population (COHP) and density of states (DOS) analyses.
Performed molecular dynamics and thermodynamic assessments to evaluate stability at high temperatures.
Ir-WSe2 exhibited the highest binding energy of −5.48 eV.
The strongest NO adsorption energy was observed at −1.77 eV in a tight configuration.
Only NO significantly altered the electronic structure of Ir-WSe2 nanosheets.
Molecular dynamics confirmed spontaneous NO adsorption at 650 K and rapid water migration.

Abstract

Accurate NO detection in industrial waste gas is often hindered by H2O and CO2. Therefore, highly selective sensing materials are needed. This study uses density functional theory (DFT). It explores the NO-selective performance of Au-, Pt-, and Ir-modified monolayer WSe2 nanosheets with H2O and CO2 present. Computational results show small binding energy changes in doped systems, maintaining structural stability. Ir-WSe2 has the highest binding energy (−5.48 eV). It also has the strongest NO adsorption (−1.77 eV) in a tight configuration. d-band center tuning enhances this adsorption. Crystal Orbital Hamilton Population (COHP) analysis confirms it quantitatively. Density of states (DOS) data show that only NO changes Ir-WSe2 nanosheets’ electronic structure, enabling detectable signals. Molecular dynamics and thermodynamic analysis confirm stable NO adsorption (proceeding spontaneously at 650 K) and fast H2O migration. Thus, Ir-WSe2 nanosheets have great potential for selective NO detection in industrial waste gas.

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Cite This Study

Zhang et al. (Wed,) studied this question.

synapsesocial.com/papers/69a285da0a974eb0d3c00c00 https://doi.org/https://doi.org/10.1021/acsanm.6c00150

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