DFT investigation of gas adsorption and electronic modulation on Cd- and Zn-decorated PdSe 2 monolayers for sensor applications to NO, CO, and NO 2

Physical Chemistry Chemical Physics 2026

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Authors: Achraf Benbella, M’hammed Mazroui
DOI: 10.1039/d5cp04659a
Cited by: 1
References: 65

Abstract

This study employs density functional theory (DFT) calculations to explore the interaction of NO, CO, and NO 2 gases with pristine and metal-decorated PdSe 2 monolayers functionalized with Cd and Zn atoms.

Fields of Study & Subjects

2D Materials and Applications Gas Sensing Nanomaterials and Sensors Quantum Dots Synthesis And Properties

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
23
Pages
13918–13933
Publication date
1 January 2026
Language
EN