AI Article Synopsis
- The study explores how sarin gas adsorbs in a zirconium-based metal-organic framework (MOF), UiO-66, identifying key binding sites through predictive modeling and spectroscopy.
- Researchers found that the undercoordinated Lewis acid metal site in the MOF was the most effective for binding sarin, while other sites, like Zr-chelated hydroxyl groups, also played a role in the adsorption process.
- The research indicates that the orientation of bound sarin affects its vibrational modes, which has significant implications for both its degradation and future materials development.
Article Abstract
Here we report molecular level details regarding the adsorption of sarin (GB) gas in a prototypical zirconium-based metal-organic framework (MOF, UiO-66). By combining predictive modeling and experimental spectroscopic techniques, we unambiguously identify several unique bindings sites within the MOF, using the P═O stretch frequency of GB as a probe. Remarkable agreement between predicted and experimental IR spectrum is demonstrated. As previously hypothesized, the undercoordinated Lewis acid metal site is the most favorable binding site. Yet multiple sites participate in the adsorption process; specifically, the Zr-chelated hydroxyl groups form hydrogen bonds with the GB molecule, and GB weakly interacts with fully coordinated metals. Importantly, this work highlights that subtle orientational effects of bound GB are observable via shifts in characteristic vibrational modes; this finding has large implications for degradation rates and opens a new route for future materials design.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.9b01867 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Surface acoustic wave platform integrated with ultraviolet activated rGO-SnS nanocomposites to achieve ppb-level dimethyl methylphosphonate detection at room-temperature.
Talanta
January 2025
Faculty of Engineering and Environment, Northumbria University, Newcastle upon Tyne, NE1 8ST, United Kingdom.
Dimethyl methylphosphonate (DMMP) is commonly used as an alternative for demonstrating to detect sarin, which is one of the most toxic but odorless chemical nerve agents. Among various types of DMMP sensors, those utilizing surface acoustic wave (SAW) technology provide notable advantages such as wireless/passive monitoring, digital output, and a compact, portable design. However, key challenges for SAW-based DMMP sensors operated at room temperature lies in simultaneous enhancement of sensitivities and reduction of detection limits.
View Article and Find Full Text PDFA Miniaturized Method for Evaluating the Dynamic Gas-Phase Adsorption and Degradation of Sarin on Porous Adsorbents at Different Humidity Levels.
ACS Omega
July 2024
CBRN Defence and Security, Swedish Defence Research Agency, 901 82 Umeå, Sweden.
Metal organic frameworks based on zirconium nodes (Zr-MOFs) have impressive adsorption capacities, and many can rapidly hydrolyze toxic organophosphorus nerve agents. They could thus potentially replace commonly used adsorbents in respiratory filters. However, current test methodologies are poorly adapted to screen the large number of available MOFs, and data for nerve agent adsorption by MOFs are scarce.
View Article and Find Full Text PDFSynthesis and characterization of nitrogen-doped-MWCNT@cobalt oxide for nerve agent simulant detection.
Sci Rep
May 2024
Laboratory of Intelligent Devices and Thermal Control, Department of Mechanical Engineering, Inha University, Incheon, 22212, South Korea.
Organophosphorus nerve agents are toxic compounds that disrupt neuromuscular transmission by inhibiting the neurotransmitter enzyme, acetylcholinesterase, leading to rapid death. A hybrid composite was synthesized using a hydrothermal process for the early detection of dimethyl methyl phosphonate (DMMP), a simulant of the G-series nerve agent, sarin. Quartz crystal microbalance (QCM) and surface acoustic wave (SAW) sensors were used as detectors.
View Article and Find Full Text PDFBayesian predictive modeling for gas purification using breakthrough curves.
J Hazard Mater
July 2024
School of Mathematics and Computing (Computational Science and Engineering), Yonsei University, Seoul 03722, Republic of Korea. Electronic address:
This study proposes a predictive model for assessing adsorber performance in gas purification processes, specifically targeting the removal of chemical warfare agents (CWAs) using breakthrough curve analysis. Conventional parameter estimation methods, such as Brunauer-Emmett-Teller analysis, encounter challenges due to the limited availability of kinetic and equilibrium data for CWAs. To overcome these challenges, we implement a Bayesian parametric inference method, facilitating direct parameter estimation from breakthrough curves.
View Article and Find Full Text PDFTwo-dimensional photonic crystal sensor enabled by hydrophobic hydrogen-bonded organic Frameworks@Metal-Organic frameworks for trace nerve agents detection.
Talanta
July 2024
School of Physical Science and Engineering, Beijing Jiaotong University, Beijing, 100044, China. Electronic address:
The development of fast and accurate sensors for nerve agents holds immense significance for homeland security and public health. However, the humidity interference from ambient environments and poor sensitivity for trace nerve agents are largely unsolved problems. To overcome the problems, a humidity-independent two-dimensional photonic crystal (2-D PC) sensor is developed by exploiting UiO-66-NH 2-D PC with excellent sensitivity coupled to a hydrophobic hydrogen-bonded organic framework (HOFs) for detection sarin simulant dimethyl methyl phosphonate (DMMP).
View Article and Find Full Text PDFWant 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!