Insights into the solvent-assisted degradation of organophosphorus compounds by a Zr-based metal-organic framework

被引：16

作者：

Harvey, Jacob A. ^{[1
]}

Pearce, Charles J. ^{[2
]}

Hall, Morgan G. ^{[3
]}

Bruni, Eric J. ^{[3
]}

DeCoste, Jared B. ^{[3
]}

Gallis, Dorina F. Sava ^{[2
]}

机构：

[1] Sandia Natl Labs, Geochem Dept, POB 5800, Albuquerque, NM 87185 USA

[2] Sandia Natl Labs, Nanoscale Sci Dept, POB 5800, Albuquerque, NM 87185 USA

[3] US Army Res Dev & Engn Command, Combat Capabil Dev Command Chem Biol Ctr, 8198 Blackhawk Rd, Aberdeen Proving Ground, MD 21010 USA

来源：

DALTON TRANSACTIONS | 2019年 / 48卷 / 43期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; HYDROLYSIS; CATALYST;

D O I：

10.1039/c9dt03710a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The degradation of a chemical warfare agent simulant using a catalytically active Zr-based metal-organic framework (MOF) as a function of different solvent systems was investigated. Complementary molecular modelling studies indicate that the differences in the degradation rates are related to the increasing size in the nucleophile, which hinders the rotation of the product molecule during degradation. Methanol was identified as an appropriate solvent for non-aqueous degradation applications and demonstrated to support the MOF-based destruction of both sarin and soman.

引用

页码：16153 / 16157

页数：5

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