Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal-Organic Frameworks

ACS Applied Materials & Interfaces
Mohammad R Momeni, Christopher J Cramer

Abstract

Recent experimental studies on ZrIV-based metal-organic frameworks (MOFs) have shown the extraordinary effectiveness of these porous materials for the detoxification of phosphorus-based chemical warfare agents (CWAs). However, pressing challenges remain with respect to characterizing these catalytic processes both at the molecular and crystalline levels. We here use theory to compare the reactivity of different zirconium-based MOFs for the catalytic hydrolysis of the CWA sarin, using both periodic and cluster modeling. We consider both hydrated and dehydrated secondary building units, as well as linker functionalized MOFs, to more fully understand and rationalize available experimental findings as well as to enable concrete predictions for achieving higher activities for the decomposition of CWAs.

References

Jan 12, 2008·Accounts of Chemical Research·Yan Zhao, Donald G Truhlar
Nov 2, 2012·Journal of Computational Chemistry·Michael F PeintingerThomas Bredow
Aug 31, 2013·Science·Hiroyasu FurukawaOmar M Yaghi
Apr 23, 2014·Chemical Reviews·Jared B DeCoste, Gregory W Peterson
Mar 17, 2015·Nature Materials·Joseph E MondlochOmar K Farha
Aug 19, 2015·The Journal of Physical Chemistry Letters·Nora PlanasChristopher J Cramer
Feb 18, 2016·Chemical Society Reviews·Yan BaiHong-Cai Zhou
Sep 7, 2016·Chemistry of Materials : a Publication of the American Chemical Society·Sven M J RoggeVeronique Van Speybroeck
Dec 31, 2016·Journal of the American Chemical Society·Anna M PlonkaAnatoly I Frenkel
Apr 18, 2017·Chemistry of Materials : a Publication of the American Chemical Society·Arthur De VosKurt Lejaeghere

❮ Previous
Next ❯

Citations

Mar 5, 2019·Chemical Communications : Chem Comm·Mark KalajSeth M Cohen
Apr 18, 2019·Chemical Communications : Chem Comm·Mark KalajSeth M Cohen
Oct 18, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Jacob A HarveyDorina F Sava Gallis
Mar 21, 2019·Royal Society Open Science·Hanusha BhakhoaPonnadurai Ramasami
Oct 30, 2020·Physical Chemistry Chemical Physics : PCCP·Dragan ConicJeremy N Harvey
Dec 18, 2020·Chemical Communications : Chem Comm·Mohammad R MomeniFarnaz A Shakib
Dec 23, 2020·ACS Applied Materials & Interfaces·Roman TsyshevskyMaija M Kuklja
Dec 4, 2019·ACS Applied Materials & Interfaces·Jian LiuJoseph T Hupp
Dec 14, 2019·Journal of the American Chemical Society·Zhijie ChenOmar K Farha
Aug 14, 2019·The Journal of Physical Chemistry Letters·Jacob A HarveyDorina F Sava Gallis
Dec 10, 2019·ACS Applied Materials & Interfaces·Amani M EbrahimAnatoly I Frenkel
Jan 30, 2020·ACS Applied Materials & Interfaces·Tyler G GrissomJohn R Morris
Jan 18, 2020·ACS Applied Materials & Interfaces·Kent O KirlikovaliOmar K Farha

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.