E2P2L established its own in-house computational chemistry capabilities in order to support our industrial projects. The computational assistance helps to clarify reaction mechanism and allows prediction of better catalysts and process parameters.
Bond formation and breaking – loosely speaking, the rearrangement of electrons – is at the root of any chemical transformation and catalytic reaction. However, such processes are often poorly understood, and even advanced spectroscopic techniques will often provide only partial answers. Quantum calculations, such as Density Functional Theory (DFT), can provide the necessary atomistic level insight into chemical reactions.
At E2P2L, we use quantum calculations to understand and predict chemical reactivity, catalyst performance, and spectroscopic data. The aim is not to fully replace, but rather to supplement experiments and thus provide guidance for targeted R&D.
Team and Resources
- "Highly selective liquid-phase oxidation of cyclohexane to KA oil over Ti-MWW catalyst: possible formation of oxyl radicals",W.-J. Zhou, R. Wischert, K. Xue, Y. Zheng; B. Albela, L. Bonneviot, J.-M. Clacens, F. De Campo, M. Pera-Titus, P. Wu.; ACS Catalysis, (2014), 4(1), 53-62.
- (DOI: http://dx.doi.org/10.1021/cs400757j)
- "Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key",S. Steinmann, C. Michel, R. Schwiedernoch, J.-S. Filhol, P. Sautet; ChemPhysChem, (2015), 16, 2307–2311.
“Formation of acrylates from ethylene and CO2 on Ni complexes: A mechanistic viewpoint from a hybrid DFT approach”, W. Guo, C. Michel, R. Schwiedernoch, R. Wischert, X. Xu, P. Sautet; Organometallics, (2014), 33 (22), pp 6369–6380.
“Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts”, S. N. Steinmann, C. Michel, R. Schwiedernoch, M. Wu, P. Sautet, Journal of Catalysis (2016), in press.