V P Vinturaj, Ashish Kumar Yadav, Rohit Singh, Vivek Garg, Ritesh Bhardwaj, K M Ajith, Sushil Kumar Pandey
{"title":"A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe<sub>2</sub> in CO<sub>2</sub>-rich environment.","authors":"V P Vinturaj, Ashish Kumar Yadav, Rohit Singh, Vivek Garg, Ritesh Bhardwaj, K M Ajith, Sushil Kumar Pandey","doi":"10.1007/s00894-024-06014-y","DOIUrl":null,"url":null,"abstract":"<p><strong>Context: </strong>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<sub>2</sub>-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<sub>2</sub> 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<sup>20</sup> s and 2.47 × 10<sup>11</sup> s. Similarly, the adsorption of CO<sub>2</sub> on doped monolayer MoSe<sub>2</sub> was also investigated. In this study, it is found that monolayer MoSe<sub>2</sub> could be employed to create high-performance CO sensors in a CO<sub>2</sub>-rich environment.</p><p><strong>Method: </strong>The electrical characteristics of all doped MoSe<sub>2</sub> 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.</p>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s00894-024-06014-y","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
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 MoSe2-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 CO2 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 × 1020 s and 2.47 × 1011 s. Similarly, the adsorption of CO2 on doped monolayer MoSe2 was also investigated. In this study, it is found that monolayer MoSe2 could be employed to create high-performance CO sensors in a CO2-rich environment.
Method: The electrical characteristics of all doped MoSe2 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.
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.