Matthew L. Mendonca

TL;DR: This paper reviews recent experimental and computational work pertaining to the capture of several industrially-relevant toxic chemicals, including NH3, SO2, NO2, H2S, and some volatile organic compounds, with particular emphasis on the challenging issue of designing materials that selectively adsorb these chemicals in the presence of water.

TL;DR: In this article, the authors adopt density functional theory calculations to study the catalytic effects of metal-organic frameworks (MOFs) on the CWA simulant methylparaoxon on the Zr-based MOF NU-1000.

TL;DR: In this paper, the authors used density functional theory to perform a comprehensive screening of single-atom transition-metal catalysts, in varying oxidation states, deposited on NU-1000 nodes for the gas-phase hydrolysis of the nerve agent sarin.

TL;DR: In this paper, the authors show that the labile Zr-μ1-OH groups on these open sites are likely converted into Zr6-oxo-hydroxo species that are active in oxidizing the sulfide as well as its sulfoxide product.

TL;DR: Density functional theory calculations were performed to identify improved simulants for the G-series nerve agents soman and sarin, based on low toxicity and similarity to nerve agent hydrolysis energetics and degradation mechanism, and it was shown that the model trained on G- series agents can reliably predict ener getics for other organophosphate classes as well, including VX.