Stijn Huygh

How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations

The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms.

Effect of plasma-induced surface charging on catalytic processes: application to CO2 activation

Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been comparatively limited. The effect of (local) surface charges in these processes, while most likely a crucial factor of their activity, has not been well-characterized and is difficult to study in a consistent, isolated manner. Even theoretical calculations, which have traditionally allowed for the untangling of the atomic-level mechanisms underpinning the catalytic process, cannot be readily applied to this class of problems because of their inability to properly treat systems carrying a net charge. Here, we report on a new, generic, and practical approach to deal with charged semiperiodic systems in density functional calculations, which can be readily applied to problems across surface science. Using this method, we investigate the effect of a negative catalyst surface charge on CO

How oxygen vacancies activate CO_{2} dissociation on TiO_{2} anatase (001)

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Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation

activation by supported M/Al

Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study

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How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001)

O

New Mechanism for Oxidation of Native Silicon Oxide

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Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

(M = Ti, Ni, Cu) single atom catalysts. The presence of an excess electron dramatically improves the reductive power of the catalyst, strongly promoting the splitting of CO

Adsorption of C and CHx Radicals on Anatase (001) and the Influence of Oxygen Vacancies

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High Coke Resistance of a TiO2 Anatase (001) Catalyst Surface during Dry Reforming of Methane

to CO and oxygen. The relative activity of the investigated transition metals is also changed upon charging, suggesting that controlled surface charging is a powerful additional parameter to tune catalyst activity and selectivity.