Publications
Chosen filters:
Chosen filters:
Theoretical study of the HOCH2OȮ+ HO2̇reaction: Detailed molecular mechanisms of the three reaction channels KU Leuven
The HO2̇+ HOCH2OȮreaction was theoretically investigated, using various high-level, singlereference Complete Basis Set methods including CBS-QB3, CBS-QCI.APNO and CBSQ( MPW1B95) and a new multi-reference CI-PT2 approach. Three major product channels under atmospheric conditions were identified and their molecular mechanisms elucidated in great detail by Intrinsic Reaction Coordinate Analyses (IRC) at the B3LYP.6-311G(d,p) level: (i) Direct ...
Unraveling reaction mechanisms of chemical reactions in solvents using advanced molecular modeling tools Ghent University
Progress in reaction mechanisms and reactor technologies for thermochemical recycling of poly(methyl methacrylate) Ghent University
Chemical or feedstock recycling of poly(methyl methacrylate) (PMMA) by thermal degradation is an important societal challenge to enable polymer circularity. The annual PMMA world production capacity is over 2.4 x 10(6)tons, but currently only 3.0 x 10(4)tons are collected and recycled in Europe each year. Despite the rather simple chemical structure of MMA, a debate still exists on the possible PMMA degradation mechanisms and only basic batch ...
Study of hydrogen peroxide reactions on manganese oxides as a tool to decode the oxygen reduction reaction mechanism University of Antwerp
Hydrogen peroxide has been detected as a reaction intermediate in the electrochemical oxygen reduction reaction (ORR) on transition-metal oxides and other electrode materials. In this work, we studied the electrocatalytic and catalytic reactions of hydrogen peroxide on a set of Mn oxides, Mn2O3, MnOOH, LaMnO3, MnO2, and Mn3O4, that adopt different crystal structures to shed light on the mechanism of the ORR on these materials. We then combined ...
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics Ghent University
The methanol-to-olefin process is a showcase example of complex zeolite-catalyzed chemistry. At real operating conditions, many factors affect the reactivity, such as framework flexibility, adsorption of various guest molecules, and competitive reaction pathways. In this study, the strength of first principle molecular dynamics techniques to capture this complexity is shown by means of two case studies. Firstly, the adsorption behavior of ...
Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process Ghent University
Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment Ghent University
Reaction mechanisms and kinetics of the O-2 addition pathways to the main thiophene-OH adduct: a theoretical study Hasselt University
Density functional theory, along with the ωB97XD and UM06-2x exchange-correlation functional, has been used to study the reaction mechanisms and kinetics of the atmospheric oxidation of the main (kinetically dominant) thiophene-OH adduct [C4H4S-OH]• (R1) by molecular oxygen in its triplet electronic ground state. Kinetic rate constants and branching ratios under atmospheric pressure and in the fall-off regime have been calculated by means of ...
Reaction mechanisms and kinetics of the isomerization processes of naphthalene peroxy radicals Hasselt University
The isomerization processes of naphthalene peroxy radicals [C10H8–OH].–O2 into bicyclic peroxy or oxy hydroperoxide radicals via ring closure and intramolecular hydrogen transfers have been studied computationally using density functional theory, along with various exchange–correlation functionals and an extremely large basis set. The calculated energy profiles have been supplemented with calculations of kinetic rate constants under atmospheric ...