Computational chemistry

Background

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. 

Computational Chemistry at E2P2L

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

Our team currently consists of 2 scientists dedicated full-time to quantum-chemical calculations for E2P2L and the Solvay group. We have access to on-site high performance computing (HPC) facilities and a range of software to study molecular and extended systems.

Collaborations

We collaborate extensively with the groups of Philippe Sautet (formerly ENS Lyon, now UCLA Los Angeles), Carine Michel (ENS Lyon) and Stephan Steinmann (ENS Lyon), in particular in heterogeneous catalysis on metal surfaces and electrocatalysis. In the future, we seek to extend our network to China and other Asian countries.

Own Publications

  1. "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.  
  2. (DOI: http://dx.doi.org/10.1021/cs400757j
  3. "Modelling the HCOOH/COElectrochemical Couple: When Details Are Key",S. Steinmann, C. Michel, R. Schwiedernoch, J.-S. Filhol, P. Sautet; ChemPhysChem, (2015), 16, 2307–2311. 
  4. (DOI: http://dx.doi.org/10.1002/cphc.201500187
  5. “Formation of acrylates from ethylene and COon 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.  
    (DOI: http://dx.doi.org/10.1021/om5006808)
        Wenping Guo, Organometallics 2014, in press  
  6. “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.
    (DOI: http://dx.doi.org/10.1016/j.jcat.2016.01.008)