AI Article Synopsis
- - This study investigates how well Mg-MOF-74 can detect and separate toxic gases like CO, HS, SO, NH, NO, and NO, and examines the stability of these gases on the material.
- - Researchers used density functional theory through programs like Gaussian-09 and Quantum ESPRESSO to analyze the crystal structure and interaction energies of these gases with Mg-MOF-74.
- - Findings indicate that CO and HS interact through weak forces (physisorption), while SO, NH, NO, and NO form stronger bonds (chemisorption), with NO showing the highest stability on Mg-MOF-74, making it effective for detecting NO gas.
Article Abstract
This study primarily focused on the detection and separation of toxic gases such as CO, HS, SO, NH, NO, and NO by Mg-MOF-74, as well as assessing the stability of those toxic gases on it. The calculations were performed by using density functional theory as implemented in the Gaussian-09 and Quantum ESPRESSO suites of the program. GGA-type PBE-D2 functionals with a plane wave basis set were used in the optimization of the Mg-MOF-74 crystal, and hybrid-type B3LYP and M06 functionals with the 6-31G*basis set were used in cluster calculation. The binding energies of CO and HS with MOF were found to be in the physisorption range, whereas the energies of SO, NH, NO, and NO were found to be in the chemisorption range. Based on binding energy, hardness, and softness studies, it was found that NO and NO molecules were more stable in Mg-MOF-74, suggesting that Mg-MOF-74 is a good detector for NO and NO molecules.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10831846 | PMC |
| http://dx.doi.org/10.1021/acsomega.3c08358 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!