A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment

• Published in: Journal of molecular modeling 2024-08, Vol.30 (8), p.250, Article 250
• Main Authors: Vinturaj, V. P., Yadav, Ashish Kumar, Singh, Rohit, Garg, Vivek, Bhardwaj, Ritesh, Ajith, K. M., Pandey, Sushil Kumar
• Format: Article
• Language: English
• Subjects: Adsorption; Carbon dioxide; Carbon monoxide; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Copper; Density functional theory; Dopants; Electrical resistivity; Gas sensors; Gold; Molecular Medicine; Molybdenum compounds; Monolayers; Nickel; Original Paper; Palladium; Recovery; Self consistent fields; Theoretical and Computational Chemistry; Transport theory
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-024-06014-y

Context Carbon monoxide, also known as the “silent killer,” is a colorless, odorless, tasteless, and non-irritable gas that, when inhaled, enters the bloodstream and lungs, binds with the hemoglobin, and blocks oxygen from reaching tissues and cells. In this work, the monolayer MoSe 2 -based CO gas sensors were designed using density functional theory calculation with several dopants including Al, Au, Pd, Ni, Cu, and P. Here, Cu and P were found to be the best dopants, with adsorption energies of −0.67 eV (Cu) and −0.54 eV (P) and recovery times of 1.66 s and 13.8 ms respectively. Cu conductivity for CO adsorption was found to be 2.74 times that of CO 2 adsorption in the 1.0–2.26 eV range. P displayed the highest selectivity, followed by Pd and Ni. The dopants, Pd and Ni, were found suitable for building CO gas scavengers due to their high recovery times of 9.76 × 10 20 s and 2.47 × 10 11 s. Similarly, the adsorption of CO 2 on doped monolayer MoSe 2 was also investigated. In this study, it is found that monolayer MoSe 2 could be employed to create high-performance CO sensors in a CO 2 -rich environment. Method The electrical characteristics of all doped MoSe 2 monolayers are obtained using a DFT calculation with the PBE-GGA method from the Quantum ESPRESSO package. The self-consistent field (SCF) computations were performed using a 7 × 7 × 1 k-point grid and a norm-conserving pseudo potential (NCPP) file. To determine electrical conductivity, the semi-classical version of Boltzmann transport theory, implemented in the Boltz Trap code, was used.